Molecular descriptors – an useful tool for assessing the physico-chemical properties of hallucinogenic drugs of abuse

Abstract

Molecular descriptors play a fundamental role in chemistry and pharmaceutical sciences, being defined as a way to transform molecules into a set of numbers, allowing the mathematical assessment of the chemical information characterizing a molecule. This study presents the usefulness of molecular descriptors for the determination of physico-chemical properties of a series of new hallucinogenic amphetamines. Molecular descriptors of these compounds was performed with the Dragon 5.5 software. The chemometric processing of the information allowed the determination of structural correlations (similarities) between this class of designer drugs and an unknown compound.