MMsINC Database Search


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MMsINC code: MMs02061919

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(CC(=O)Nc1ccccc1)c1c2c(ccc1)C(=O)N(C=C2)CC

InChI:

InChI=1/C19H18N2O3/c1-2-21-12-11-15-16(19(21)23)9-6-10-17(15)24-13-18(22)20-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3936 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.19401	SlogP: 3.1505	Reactive groups: 0

Topological Properties
Globularity: 0.0209073	Sterimol/B1: 2.03465	Sterimol/B2: 2.53268	Sterimol/B3: 3.83145
Sterimol/B4: 7.78416	Sterimol/L: 18.2741

Surface and Volume Properties
Accessible surface: 587.329	Positive charged surface: 357.393	Negative charged surface: 229.936	Volume: 311.25
Hydrophobic surface: 486.28	Hydrophilic surface: 101.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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.