compound 14b [PMID: 25742366]

Ligand id: 8684

Name: compound 14b [PMID: 25742366]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 90.62
Molecular weight 436.14
XLogP 4.67
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Jamali H, Khan HA, Stringer JR, Chowdhury S, Ellman JA. (2015)
Identification of multiple structurally distinct, nonpeptidic small molecule inhibitors of protein arginine deiminase 3 using a substrate-based fragment method.
J. Am. Chem. Soc., 137 (10): 3616-21. [PMID:25742366]