MMsINC Database Search


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MMsINC code: MMs00607760

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(CC(=O)Nc1cc(ccc1)C#N)c1ccc(cc1)CC

InChI:

InChI=1/C17H16N2O2/c1-2-13-6-8-16(9-7-13)21-12-17(20)19-15-5-3-4-14(10-15)11-18/h3-10H,2,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.204 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.77176	SlogP: 3.13815	Reactive groups: 0

Topological Properties
Globularity: 0.0221135	Sterimol/B1: 2.27848	Sterimol/B2: 4.06367	Sterimol/B3: 4.26323
Sterimol/B4: 5.24691	Sterimol/L: 18.4289

Surface and Volume Properties
Accessible surface: 559.285	Positive charged surface: 327.64	Negative charged surface: 231.645	Volume: 280.75
Hydrophobic surface: 403.253	Hydrophilic surface: 156.032

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.