GBR12935   Click here for help

GtoPdb Ligand ID: 4639

Synonyms: GBR 12935 | GBR-12935
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 15.71
Molecular weight 414.27
XLogP 5.03
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES c1ccc(cc1)CCCN1CCN(CC1)CCOC(c1ccccc1)c1ccccc1
Isomeric SMILES c1ccc(cc1)CCCN1CCN(CC1)CCOC(c1ccccc1)c1ccccc1
InChI InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2
InChI Key RAQPOZGWANIDQT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine
Synonyms Click here for help
GBR 12935 | GBR-12935
Database Links Click here for help
CAS Registry No. 76778-22-8 (source: Scifinder)
ChEMBL Ligand CHEMBL26320
GtoPdb PubChem SID 178101357
PubChem CID 3456
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Wikipedia GBR-12935