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GtoPdb Ligand ID: 39

Synonyms: F 11356
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 98.38
Molecular weight 403.2
XLogP 2.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCc1c[nH]c2c1cc(OCC(=O)N1CCN(CC1)c1ccc(cc1)C#N)cc2
Isomeric SMILES NCCc1c[nH]c2c1cc(OCC(=O)N1CCN(CC1)c1ccc(cc1)C#N)cc2
InChI InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2
InChI Key SOHCKWZVTCTQBG-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel