MMsINC Database Search


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MMsINC code: MMs00725899

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC(=O)Nc1cccc([N+](=O)[O-])c1C)c1ccccc1C(CC)C

InChI:

InChI=1/C19H22N2O4/c1-4-13(2)15-8-5-6-11-18(15)25-12-19(22)20-16-9-7-10-17(14(16)3)21(23)24/h5-11,13H,4,12H2,1-3H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.441 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -6.08852	SlogP: 4.43422	Reactive groups: 0

Topological Properties
Globularity: 0.0451687	Sterimol/B1: 1.969	Sterimol/B2: 2.38918	Sterimol/B3: 4.99479
Sterimol/B4: 8.81188	Sterimol/L: 16.9139

Surface and Volume Properties
Accessible surface: 622.692	Positive charged surface: 353.279	Negative charged surface: 269.413	Volume: 331
Hydrophobic surface: 468.686	Hydrophilic surface: 154.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.