compound 2 [PMID: 8410973]

Ligand id: 6566

Name: compound 2 [PMID: 8410973]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 22
Topological polar surface area 174.55
Molecular weight 713.36
XLogP 5.7
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

1. Rao CM, Scarborough PE, Kay J, Batley B, Rapundalo S, Klutchko S, Taylor MD, Lunney EA, Humblet CC, Dunn BM. (1993)
Specificity in the binding of inhibitors to the active site of human/primate aspartic proteinases: analysis of P2-P1-P1'-P2' variation.
J. Med. Chem., 36 (18): 2614-20. [PMID:8410973]