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MMsINC code: MMs01986091

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CCCC(=O)Nc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)CCC

InChI:

InChI=1/C19H22N2O4/c1-2-5-15-9-11-18(12-10-15)25-13-4-8-19(22)20-16-6-3-7-17(14-16)21(23)24/h3,6-7,9-12,14H,2,4-5,8,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4896 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -5.80997	SlogP: 4.34497	Reactive groups: 0

Topological Properties
Globularity: 0.0149606	Sterimol/B1: 2.52279	Sterimol/B2: 3.64516	Sterimol/B3: 3.6733
Sterimol/B4: 5.29038	Sterimol/L: 22.8367

Surface and Volume Properties
Accessible surface: 657.59	Positive charged surface: 386.659	Negative charged surface: 270.931	Volume: 333.875
Hydrophobic surface: 503.264	Hydrophilic surface: 154.326

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.