MMsINC Database Search


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MMsINC code: MMs00598589

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O=C(C)c1cc(NC(=O)\C=C\c2ccccc2)ccc1

InChI:

InChI=1/C17H15NO2/c1-13(19)15-8-5-9-16(12-15)18-17(20)11-10-14-6-3-2-4-7-14/h2-12H,1H3,(H,18,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7621 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.17296	SlogP: 3.5411	Reactive groups: 0

Topological Properties
Globularity: 0.0133795	Sterimol/B1: 2.45189	Sterimol/B2: 2.51022	Sterimol/B3: 2.90058
Sterimol/B4: 6.42987	Sterimol/L: 17.2232

Surface and Volume Properties
Accessible surface: 527.902	Positive charged surface: 278.889	Negative charged surface: 249.013	Volume: 268.75
Hydrophobic surface: 442.086	Hydrophilic surface: 85.816

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.