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GtoPdb Ligand ID: 1856

Synonyms: SR 27417 | SR-27417 | SR27417
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 60.5
Molecular weight 464.3
XLogP 7.59
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCN(c1scc(n1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccnc1)C
Isomeric SMILES CN(CCN(c1scc(n1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccnc1)C
InChI InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3
InChI Key VVBFISAUNSXQGZ-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel