MMsINC Database Search


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MMsINC code: MMs00803935

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O(c1cc(ccc1)C(=O)Nc1ccccc1C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H16N2O4/c1-14-5-2-3-8-19(14)21-20(23)15-6-4-7-18(13-15)26-17-11-9-16(10-12-17)22(24)25/h2-13H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.16 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -6.08828	SlogP: 4.94782	Reactive groups: 0

Topological Properties
Globularity: 0.0830451	Sterimol/B1: 2.5577	Sterimol/B2: 4.95765	Sterimol/B3: 5.3826
Sterimol/B4: 5.51777	Sterimol/L: 17.5324

Surface and Volume Properties
Accessible surface: 602.193	Positive charged surface: 289.245	Negative charged surface: 312.948	Volume: 321.75
Hydrophobic surface: 492.341	Hydrophilic surface: 109.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.