[3H]dimethyl-W84   Click here for help

GtoPdb Ligand ID: 364

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 15
Topological polar surface area 74.76
Molecular weight 576.37
XLogP 4.4
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cccc2c1C(=O)N(C2=O)CCC[N+](CCCCCC[N+](CCCN1C(=O)c2c(C1=O)c(C)ccc2)(C)C)(C)C
Isomeric SMILES Cc1cccc2c1C(=O)N(C2=O)CCC[N+](CCCCCC[N+](CCCN1C(=O)c2c(C1=O)c(C)ccc2)(C)C)(C)C
InChI InChI=1S/C34H48N4O4/c1-25-15-11-17-27-29(25)33(41)35(31(27)39)19-13-23-37(3,4)21-9-7-8-10-22-38(5,6)24-14-20-36-32(40)28-18-12-16-26(2)30(28)34(36)42/h11-12,15-18H,7-10,13-14,19-24H2,1-6H3/q+2
InChI Key HMXRJKOINNJHNS-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel