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Communication | Regular issue | Vol 24, No. 10, 1986, pp.2757-2769
Published online, 1st January, 1970
DOI: 10.3987/R-1986-10-2757
Theoretical Studies of Psychotropic Drugs. Questioning the Importance of Flex-angle in Drug Efficacy

Kenny Lipkowitz,* Anthony Burkett, and Jo Landwer

*Department of Chemistry, Indiana-Purdue University, PO Box 647, Indianapolis, IN 46223, U.S.A.

Abstract

MNDO calculations indicate that hetero-substituted 9,10-dihydroanthracenes are inherently planar molecules. Ring puckering is a very low energy process that can arise from intramolecular effects, e.g. peri-and/or transannular interactions as well as from intermolecular interactions like crystal packing forces. It is concluded that the angle of flexure, determined crystallographically and used as a descriptor of drug activity in several important CNS drugs, should be used with caution or not be used at all.