Evaluation of physico-chemical parameters of some psychoactive compounds based on molecular modeling

In this paper we have evaluated from a physico-chemical point of view some psychoactive compounds representing substituted phenethylamines which contain methoxy groups on the 2 and 5 positions of a benzene ring. The chemical potential of the investigated compounds was assessed by computing of the main quantum molecular descriptors, such as the dipole moment, the energy of the highest/lowest occupied/unoccupied molecular orbital, the gap energy, the electronegativity, the chemical hardness/softness, the electrophilicity index etc. Also, the presence of the nucleophilic and electrophilic sites was identified by using the molecular electrostatic potential diagram.