MMsINC Database Search


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MMsINC code: MMs02155399

Type: Neutral
Formula: C₂₃H₁₅NO₂

SMILES:

O1c2c(cccc2)C(=O)C(Cc2ccc(cc2)C#N)=C1c1ccccc1

InChI:

InChI=1/C23H15NO2/c24-15-17-12-10-16(11-13-17)14-20-22(25)19-8-4-5-9-21(19)26-23(20)18-6-2-1-3-7-18/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6493 kcal/mol

Physical Properties
Molecular Weight: 337.378 g/mol	logS: -6.73838	SlogP: 4.78735	Reactive groups: 1

Topological Properties
Globularity: 0.178918	Sterimol/B1: 2.12313	Sterimol/B2: 4.08736	Sterimol/B3: 4.20329
Sterimol/B4: 9.97801	Sterimol/L: 14.0792

Surface and Volume Properties
Accessible surface: 571.696	Positive charged surface: 310.24	Negative charged surface: 261.456	Volume: 327.625
Hydrophobic surface: 466.411	Hydrophilic surface: 105.285

Pharmacophoric Properties
Hydrogen bond donors: 0	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.