MMsINC Database Search


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MMsINC code: MMs03366550

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20N2O4/c25-22(28-16-18-11-13-20(14-12-18)24(26)27)23-21(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17/h1-14,21H,15-16H2,(H,23,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1046 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.99533	SlogP: 5.16687	Reactive groups: 0

Topological Properties
Globularity: 0.0811609	Sterimol/B1: 2.51436	Sterimol/B2: 3.43518	Sterimol/B3: 3.79869
Sterimol/B4: 11.5307	Sterimol/L: 16.2262

Surface and Volume Properties
Accessible surface: 674.066	Positive charged surface: 338.179	Negative charged surface: 335.887	Volume: 363.25
Hydrophobic surface: 548.616	Hydrophilic surface: 125.45

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

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.