MMsINC Database Search


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MMsINC code: MMs03285146

Type: Ionized
Formula: C₂₄H₁₇NO₂

SMILES:

O=C([O-])c1[n+](c(cc(c1)-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H17NO2/c26-24(27)23-17-20(18-10-4-1-5-11-18)16-22(19-12-6-2-7-13-19)25(23)21-14-8-3-9-15-21/h1-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.272 kcal/mol

Physical Properties
Molecular Weight: 351.405 g/mol	logS: -7.02455	SlogP: 3.6608	Reactive groups: 0

Topological Properties
Globularity: 0.104461	Sterimol/B1: 3.74248	Sterimol/B2: 3.97362	Sterimol/B3: 5.35354
Sterimol/B4: 6.50799	Sterimol/L: 16.1988

Surface and Volume Properties
Accessible surface: 597.502	Positive charged surface: 325.379	Negative charged surface: 267.655	Volume: 351.875
Hydrophobic surface: 524.72	Hydrophilic surface: 72.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03285145
PUBCHEM-ZINC05490487