Some DFT calculations and ADME studies on (3 aminomethylpyridine)-5-chloro salicyldiene Schiff Base
Some DFT calculations and ADME studies on (3 aminomethylpyridine)-5-chloro salicyldiene Schiff Base
ABSTRACT In this work, the optimized geometry and some geometric and electronic parameters of the (3-aminomethylpyridine)-5-chlorosalicyldiene were calculated. In the theoretical calculations, the stable structure geometry of the isolated molecule in gas phase was investigated under framework of density functional theory (DFT) with B3LYP/6-311++G(d,p) level of theory. Molecular electrostatic potential (MEP), frontier molecular orbital (FMO) analysis and nonlinear optical properties (NLO) of the title compound were obtained from computational process. In addition, the ADME properties of the (3-aminomethylpyridine)-5-chlorosalicyldiene were investigated and some drug similarity, physicochemical, lipophilicity and pharmacokinetic parameters of this molecule were determined. Key words: DFT, Schiff Base, MEP, NLO, ADME
DFT, Schiff Base, MEP, NLO, ADME
DFT, Schiff Base, MEP, NLO, ADME
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