In this study, theoretical and experimental properties (Structural, Spectral and Electronic Properties) and molecular docking of N,N- bis (salysylaldehyde-2,3- Diamino-1-propanol) molecule were studied. Timedependent density functional theory (TDDFT) and density functional theory (DFT) are employed for the theoritcal calculation. The composite's spectroscopic surveys were conducted using Proton nuclear magnetic resonance, FT-IR and UV/Vis spectroscopy techniques. The 1H NMR spectra for proton nuclear magnetic resonance have been examined with DMSO4 solvent. The FT-IR spectrum in rigid situation has been calculated to be between 4000-400 cm-1. The absorption spectra intensity of the composite with ethanol has been calculated to be between 200 and 800 nm. Scanning electron microscope (SEM) image has been study. Results demonstrated that the compound scanning electron microscopy image resembled a sphericals with particle size of 50 nm. The data structure, vibrational central modes, UV/V spectrum with 1H NMR isotropic chemical shifts of this molecule in the ground state were assessed utilizing the theory of functional density (thus DFT) and the B3LYP/6- 311G(d,p) basis group. The energies of reorganization for the hole and the electron have also been calculated. Finally, the assessment between the data of experiment and the results that have been calculated showed a good agreement. The inhibitory potential of the investigated compound was assessed against the protein PBP1 bacteria in a molecular docking. The chemical's carbonyl group was demonstrated to show a substantial role in antibacterial application; out of seven contacts, the carbonyl group made five bonds with the bacteria's main protein (Van der Waals bond and four good hydrogen bonds). This high bind energy was computed (-6.9 kcal/mol) indicating considerable antibacterial action.