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MMsINC code: MMs02151927

Type: Neutral
Formula: C₂₂H₁₆N₂O₄

SMILES:

o1nc(cc1-c1ccccc1OCc1ccccc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H16N2O4/c25-24(26)18-12-10-17(11-13-18)20-14-22(28-23-20)19-8-4-5-9-21(19)27-15-16-6-2-1-3-7-16/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.723 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -7.4301	SlogP: 5.7622	Reactive groups: 0

Topological Properties
Globularity: 0.0617751	Sterimol/B1: 2.56423	Sterimol/B2: 3.57948	Sterimol/B3: 3.62075
Sterimol/B4: 11.3597	Sterimol/L: 16.1545

Surface and Volume Properties
Accessible surface: 648.954	Positive charged surface: 307.868	Negative charged surface: 341.086	Volume: 346.625
Hydrophobic surface: 534.997	Hydrophilic surface: 113.957

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

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

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Ions/Tautomers related molecules: no related molecules available.