MMsINC Database Search


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MMsINC code: MMs02601389

Type: Neutral
Formula: C₂₀H₁₄N₂O₄

SMILES:

O=C(N(C(=O)C)c1c2c3c4c(cc2)c([N+](=O)[O-])ccc4ccc3cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.453 kcal/mol

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

Topological Properties
Globularity: 0.112163	Sterimol/B1: 2.10458	Sterimol/B2: 5.60379	Sterimol/B3: 5.70396
Sterimol/B4: 6.43404	Sterimol/L: 13.9416

Surface and Volume Properties
Accessible surface: 528.496	Positive charged surface: 235.879	Negative charged surface: 266.649	Volume: 307.25
Hydrophobic surface: 400.682	Hydrophilic surface: 127.814

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.