THIQ   Click here for help

GtoPdb Ligand ID: 1338

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 92.15
Molecular weight 588.3
XLogP 5.67
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1NCc2c(C1)cccc2)NC(C(=O)N1CCC(CC1)(Cn1cncn1)C1CCCCC1)Cc1ccc(cc1)Cl
Isomeric SMILES O=C([C@@H]1NCc2c(C1)cccc2)N[C@@H](C(=O)N1CCC(CC1)(Cn1cncn1)C1CCCCC1)Cc1ccc(cc1)Cl
InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
InChI Key HLCHESOMJVGDSJ-LOYHVIPDSA-N
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Molecular structure representations generated using Open Babel