MMsINC Database Search


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MMsINC code: MMs01255810

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(CCC(=O)Nc1cc(ccc1)C#N)c1ccccc1

InChI:

InChI=1/C16H14N2O2/c17-12-13-5-4-6-14(11-13)18-16(19)9-10-20-15-7-2-1-3-8-15/h1-8,11H,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4365 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.66454	SlogP: 2.96588	Reactive groups: 0

Topological Properties
Globularity: 0.0169508	Sterimol/B1: 2.40381	Sterimol/B2: 3.18574	Sterimol/B3: 4.71874
Sterimol/B4: 4.89275	Sterimol/L: 16.8963

Surface and Volume Properties
Accessible surface: 532.383	Positive charged surface: 305.069	Negative charged surface: 227.315	Volume: 264.625
Hydrophobic surface: 402.32	Hydrophilic surface: 130.063

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.