MMsINC Database Search


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MMsINC code: MMs00619479

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

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

InChI:

InChI=1/C16H14N2O2/c1-12(20-15-8-3-2-4-9-15)16(19)18-14-7-5-6-13(10-14)11-17/h2-10,12H,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3855 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.10983	SlogP: 2.96428	Reactive groups: 0

Topological Properties
Globularity: 0.0333073	Sterimol/B1: 2.2701	Sterimol/B2: 2.50775	Sterimol/B3: 4.03519
Sterimol/B4: 7.50757	Sterimol/L: 16.2339

Surface and Volume Properties
Accessible surface: 519.762	Positive charged surface: 280.758	Negative charged surface: 239.003	Volume: 261.75
Hydrophobic surface: 374.718	Hydrophilic surface: 145.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.