MMsINC Database Search


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MMsINC code: MMs01396630

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H18N2O4/c1-12(22)20-14-3-5-15(6-4-14)21-19(23)9-13-11-25-18-10-16(24-2)7-8-17(13)18/h3-8,10-11H,9H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4274 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -5.1215	SlogP: 3.58097	Reactive groups: 0

Topological Properties
Globularity: 0.0661769	Sterimol/B1: 3.28426	Sterimol/B2: 3.30265	Sterimol/B3: 4.4963
Sterimol/B4: 7.4848	Sterimol/L: 17.7213

Surface and Volume Properties
Accessible surface: 608.562	Positive charged surface: 388.105	Negative charged surface: 217.186	Volume: 317.75
Hydrophobic surface: 497.158	Hydrophilic surface: 111.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.