MMsINC Database Search


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MMsINC code: MMs02793714

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(CC(=O)NC(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C22H20N2O4/c1-16-14-19(24(26)27)12-13-20(16)28-15-21(25)23-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,22H,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.816 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -6.09433	SlogP: 4.28332	Reactive groups: 0

Topological Properties
Globularity: 0.0993762	Sterimol/B1: 2.16881	Sterimol/B2: 4.01163	Sterimol/B3: 6.60997
Sterimol/B4: 7.03138	Sterimol/L: 17.979

Surface and Volume Properties
Accessible surface: 659.66	Positive charged surface: 334.375	Negative charged surface: 325.285	Volume: 357.625
Hydrophobic surface: 541.062	Hydrophilic surface: 118.598

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.