MMsINC Database Search


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MMsINC code: MMs00497744

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(C(=O)CC1NCc1ccccc1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H18N2O4/c1-25-19(24)14-7-9-15(10-8-14)21-17(22)11-16(18(21)23)20-12-13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5559 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.81562	SlogP: 2.1613	Reactive groups: 0

Topological Properties
Globularity: 0.0497573	Sterimol/B1: 3.30083	Sterimol/B2: 3.44823	Sterimol/B3: 3.96207
Sterimol/B4: 7.07545	Sterimol/L: 19.0976

Surface and Volume Properties
Accessible surface: 610.482	Positive charged surface: 381.716	Negative charged surface: 228.766	Volume: 321.125
Hydrophobic surface: 481.237	Hydrophilic surface: 129.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.