MMsINC Database Search


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MMsINC code: MMs00577736

Type: Neutral
Formula: C₁₉H₁₅NO₂

SMILES:

O=C(C)c1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H15NO2/c1-13(21)14-9-11-16(12-10-14)19(22)20-18-8-4-6-15-5-2-3-7-17(15)18/h2-12H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8422 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -5.54502	SlogP: 4.2947	Reactive groups: 0

Topological Properties
Globularity: 0.0150143	Sterimol/B1: 2.52943	Sterimol/B2: 2.98549	Sterimol/B3: 3.679
Sterimol/B4: 6.25272	Sterimol/L: 16.6406

Surface and Volume Properties
Accessible surface: 529.681	Positive charged surface: 269.707	Negative charged surface: 247.611	Volume: 284.625
Hydrophobic surface: 456.965	Hydrophilic surface: 72.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.