MMsINC Database Search


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MMsINC code: MMs02601374

Type: Neutral
Formula: C₂₀H₁₄N₂O₄

SMILES:

O=C(N(C(=O)C)c1c2c3c4c(cc([N+](=O)[O-])cc4ccc3cc1)cc2)C

InChI:

InChI=1/C20H14N2O4/c1-11(23)21(12(2)24)18-8-6-13-3-4-14-9-16(22(25)26)10-15-5-7-17(18)20(13)19(14)15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.765 kcal/mol

Physical Properties
Molecular Weight: 346.342 g/mol	logS: -7.75838	SlogP: 4.3916	Reactive groups: 0

Topological Properties
Globularity: 0.0974621	Sterimol/B1: 2.22954	Sterimol/B2: 4.84089	Sterimol/B3: 5.49432
Sterimol/B4: 6.4324	Sterimol/L: 15.4935

Surface and Volume Properties
Accessible surface: 532.443	Positive charged surface: 238.097	Negative charged surface: 270.364	Volume: 307.875
Hydrophobic surface: 395.495	Hydrophilic surface: 136.948

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.