SSR 146977   

GtoPdb Ligand ID: 2133

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 55.89
Molecular weight 620.27
XLogP 6.69
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CN(C(=O)NC1(CCN(CC1)CCCC1(CCCN(C1)C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)c1ccccc1)C
Isomeric SMILES CN(C(=O)NC1(CCN(CC1)CCC[C@@]1(CCCN(C1)C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)c1ccccc1)C
InChI InChI=1S/C35H42Cl2N4O2/c1-39(2)33(43)38-35(28-13-7-4-8-14-28)19-23-40(24-20-35)21-9-17-34(29-15-16-30(36)31(37)25-29)18-10-22-41(26-34)32(42)27-11-5-3-6-12-27/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3,(H,38,43)/t34-/m0/s1
InChI Key XWPBINGFFFZAOZ-UMSFTDKQSA-N