methoctramine   Click here for help

GtoPdb Ligand ID: 327

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 29
Topological polar surface area 66.58
Molecular weight 582.49
XLogP 7.35
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Isomeric SMILES COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChI InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
InChI Key RPMBYDYUVKEZJA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine
Database Links Click here for help
BindingDB Ligand 50064176
ChEMBL Ligand CHEMBL27673
GtoPdb PubChem SID 135650585
PubChem CID 4108
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Wikipedia Methoctramine