compound 7 [PMID: 8496919]   Click here for help

GtoPdb Ligand ID: 3100

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 24.92
Molecular weight 312.26
XLogP 5.13
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCNCc1cccnc1)CCC=C(CCC=C(C)C)C
Isomeric SMILES C/C(=C\CNCc1cccnc1)/CC/C=C(/CCC=C(C)C)\C
InChI InChI=1S/C21H32N2/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-15-23-17-21-12-7-14-22-16-21/h7-8,10,12-14,16,23H,5-6,9,11,15,17H2,1-4H3/b19-10+,20-13+
InChI Key LOBKJLMNXXPMNQ-OPBVARBZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(pyridin-3-ylmethyl)[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]amine
Database Links Click here for help
ChEMBL Ligand CHEMBL290534
GtoPdb PubChem SID 135650866
PubChem CID 10358175
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