compound 28 [PMID: 7473541]   Click here for help

GtoPdb Ligand ID: 3113

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 42.85
Molecular weight 304.22
XLogP 4.73
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C=CCc1cc(CON=CC)ccc1OCCCNC(C)C
Isomeric SMILES C=CCc1cc(CO/N=C/C)ccc1OCCCNC(C)C
InChI InChI=1S/C18H28N2O2/c1-5-8-17-13-16(14-22-20-6-2)9-10-18(17)21-12-7-11-19-15(3)4/h5-6,9-10,13,15,19H,1,7-8,11-12,14H2,2-4H3/b20-6+
InChI Key RLGKAOYAKHPRMW-CGOBSMCZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-ethylidene({[3-(prop-2-en-1-yl)-4-{3-[(propan-2-yl)amino]propoxy}phenyl]methoxy})amine
Database Links Click here for help
ChEMBL Ligand CHEMBL134090
GtoPdb PubChem SID 135650222
PubChem CID 44354318
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