Ligand id: 6639

Name: selegiline

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 3.24
Molecular weight 187.14
XLogP 4.48
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Di Santo R, Costi R, Roux A, Artico M, Befani O, Meninno T, Agostinelli E, Palmegiani P, Turini P, Cirilli R et al.. (2005)
Design, synthesis, and biological activities of pyrrolylethanoneamine derivatives, a novel class of monoamine oxidases inhibitors.
J. Med. Chem., 48 (13): 4220-3. [PMID:15974574]
2. Mishra N, Sasmal D. (2011)
Development of selective and reversible pyrazoline based MAO-B inhibitors: virtual screening, synthesis and biological evaluation.
Bioorg. Med. Chem. Lett., 21 (7): 1969-73. [PMID:21377879]