MJN228   Click here for help

GtoPdb Ligand ID: 8515

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 1
Rotatable bonds 4
Topological polar surface area 82.48
Molecular weight 364.15
XLogP 3.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)[N+](=O)[O-]
Isomeric SMILES CN1CCN(CC1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)[N+](=O)[O-]
InChI InChI=1S/C20H20N4O3/c1-22-9-11-23(12-10-22)20(25)19-18(14-5-3-2-4-6-14)16-13-15(24(26)27)7-8-17(16)21-19/h2-8,13,21H,9-12H2,1H3
InChI Key BLSWPPPBUQFKHH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4-methylpiperazin-1-yl)-(5-nitro-3-phenyl-1H-indol-2-yl)methanone
Database Links Click here for help
GtoPdb PubChem SID 252166718
PubChem CID 22660592
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