QSAR STUDY WITH STERIC (MTD), ELECTRONIC AND HYDROPHOBICITY PARAMETERS ON PSYCHOTOMIMETIC PHENYLALKYLAMINES

Multiple linear regression analysis has been used to identify the most important properties relevant to psychotomimetic activity displayed b y 37 phenylalkylamines. Using the minimal topologic differences (MTD) parameter, lipophilicity (log P, calculated by using pi Hansch substit uent terms), average electrostatic field (AEF) and electronic descript ors, lowest unoccupied molecular orbital energies (E(LUMO)) and net at omic charges (obtained from AM1 calculations), good correlations with biological activity were obtained (R(2) = 0.79-0.92). Cross-validation procedure was applied indicating a good predictability of the propose d models (R(cv)(2) = 0.67-0.81).