MMsINC Database Search


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MMsINC code: MMs00121097

Type: Neutral
Formula: C₁₉H₁₅NO₂

SMILES:

Oc1cc(NC(=O)c2ccc(cc2)-c2ccccc2)ccc1

InChI:

InChI=1/C19H15NO2/c21-18-8-4-7-17(13-18)20-19(22)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13,21H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4146 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -5.4193	SlogP: 4.3115	Reactive groups: 0

Topological Properties
Globularity: 0.0133324	Sterimol/B1: 2.82182	Sterimol/B2: 2.92904	Sterimol/B3: 3.65316
Sterimol/B4: 4.13755	Sterimol/L: 18.5038

Surface and Volume Properties
Accessible surface: 540.488	Positive charged surface: 275.158	Negative charged surface: 254.515	Volume: 284.625
Hydrophobic surface: 452.727	Hydrophilic surface: 87.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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.