MMsINC Database Search


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MMsINC code: MMs02793685

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC(=O)Nc1c(cccc1C)C(C)C)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C19H22N2O4/c1-12(2)16-7-5-6-13(3)19(16)20-18(22)11-25-17-9-8-15(21(23)24)10-14(17)4/h5-10,12H,11H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.819 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -5.73377	SlogP: 4.35254	Reactive groups: 0

Topological Properties
Globularity: 0.0986138	Sterimol/B1: 2.32222	Sterimol/B2: 2.57254	Sterimol/B3: 5.70665
Sterimol/B4: 8.0002	Sterimol/L: 17.6658

Surface and Volume Properties
Accessible surface: 614.361	Positive charged surface: 341.556	Negative charged surface: 272.805	Volume: 332.5
Hydrophobic surface: 460.538	Hydrophilic surface: 153.823

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.