MMsINC Database Search


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MMsINC code: MMs00809597

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

O(\N=C(/N)\Cc1ccc([N+](=O)[O-])cc1)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O4/c23-20(15-16-11-13-19(14-12-16)25(27)28)24-29-22(26)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15H2,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.03 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -6.48386	SlogP: 3.78477	Reactive groups: 0

Topological Properties
Globularity: 0.16763	Sterimol/B1: 2.49678	Sterimol/B2: 3.86052	Sterimol/B3: 4.97068
Sterimol/B4: 9.67267	Sterimol/L: 13.9082

Surface and Volume Properties
Accessible surface: 662.26	Positive charged surface: 360.312	Negative charged surface: 301.948	Volume: 363.625
Hydrophobic surface: 498.909	Hydrophilic surface: 163.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.