CBDMB   

GtoPdb Ligand ID: 4593

Synonyms: CB-DMB
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 117.32
Molecular weight 471.13
XLogP 6.18
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(cc1)CNc1nc(N)c(nc1Cl)C(=O)N=CNNCc1ccc(cc1C)C
Isomeric SMILES Clc1ccc(cc1)CNc1nc(N)c(nc1Cl)C(=O)/N=C/NNCc1ccc(cc1C)C
InChI InChI=1S/C22H23Cl2N7O/c1-13-3-6-16(14(2)9-13)11-28-29-12-27-22(32)18-20(25)31-21(19(24)30-18)26-10-15-4-7-17(23)8-5-15/h3-9,12,28H,10-11H2,1-2H3,(H3,25,26,31)(H,27,29,32)
InChI Key OTVLDNYCQTWHCT-UHFFFAOYSA-N
Ligand mentioned in the following text fields