cyanopindolol   

GtoPdb Ligand ID: 132

Compound class: Synthetic organic
Comment: The structure of ligand as specified by the PDB compound link corresponds to CID 46937143, and shows structural differences from the structure shown here and represented by CID 155346.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 81.07
Molecular weight 287.16
XLogP 2.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1[nH]c2c(c1)c(OCC(CNC(C)(C)C)O)ccc2
Isomeric SMILES N#Cc1[nH]c2c(c1)c(OCC(CNC(C)(C)C)O)ccc2
InChI InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3
InChI Key QXIUMMLTJVHILT-UHFFFAOYSA-N