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MMsINC code: MMs02048006

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CCCC(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccc(cc1)CCC

InChI:

InChI=1/C20H24N2O4/c1-3-5-16-7-10-18(11-8-16)26-13-4-6-20(23)21-19-12-9-17(22(24)25)14-15(19)2/h7-12,14H,3-6,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.329 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -5.97044	SlogP: 4.65339	Reactive groups: 0

Topological Properties
Globularity: 0.0149084	Sterimol/B1: 2.48309	Sterimol/B2: 3.9025	Sterimol/B3: 4.14927
Sterimol/B4: 4.79745	Sterimol/L: 23.3318

Surface and Volume Properties
Accessible surface: 672.975	Positive charged surface: 404.588	Negative charged surface: 268.387	Volume: 350.375
Hydrophobic surface: 528.836	Hydrophilic surface: 144.139

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.