Molecular electrostatic potential studies on antiepileptic drug: Troxidone

Ab initio SCF -MO -LCAO calculations of the molecular electrostatic potential (MEP ) have been carried out on a seven-member series related to the antiepileptic drug troxidone. The effect of the substituted alkyl groups on the bioactivity of these molecules is discussed. The substituted alkyl groups increase the negative potential found near the oxygen atoms in the molecular plane.