MMsINC Database Search


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MMsINC code: MMs01447027

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)C)c1ccccc1C#N

InChI:

InChI=1/C16H14N2O2/c1-12-6-8-14(9-7-12)18-16(19)11-20-15-5-3-2-4-13(15)10-17/h2-9H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9048 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.25654	SlogP: 2.8842	Reactive groups: 0

Topological Properties
Globularity: 0.0140601	Sterimol/B1: 2.64424	Sterimol/B2: 2.72193	Sterimol/B3: 4.61763
Sterimol/B4: 4.88115	Sterimol/L: 17.3051

Surface and Volume Properties
Accessible surface: 528.995	Positive charged surface: 302.135	Negative charged surface: 226.86	Volume: 262.5
Hydrophobic surface: 404.001	Hydrophilic surface: 124.994

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.