MMsINC Database Search


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MMsINC code: MMs01261188

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(Cc2ccccc2)C(=O)CC1Nc1ccccc1C(OC)=O

InChI:

InChI=1/C19H18N2O4/c1-25-19(24)14-9-5-6-10-15(14)20-16-11-17(22)21(18(16)23)12-13-7-3-2-4-8-13/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)=75.018 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.81562	SlogP: 2.4792	Reactive groups: 0

Topological Properties
Globularity: 0.0727639	Sterimol/B1: 2.26196	Sterimol/B2: 2.60741	Sterimol/B3: 5.30368
Sterimol/B4: 7.92809	Sterimol/L: 16.8841

Surface and Volume Properties
Accessible surface: 592.258	Positive charged surface: 371.229	Negative charged surface: 221.029	Volume: 319.75
Hydrophobic surface: 489.481	Hydrophilic surface: 102.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.