MMsINC Database Search


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MMsINC code: MMs01586762

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(C(C(=O)Nc1ccccc1)C)c1ccc(cc1)C#N

InChI:

InChI=1/C16H14N2O2/c1-12(16(19)18-14-5-3-2-4-6-14)20-15-9-7-13(11-17)8-10-15/h2-10,12H,1H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0111 kcal/mol

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

Topological Properties
Globularity: 0.0386288	Sterimol/B1: 2.21484	Sterimol/B2: 2.52871	Sterimol/B3: 4.2393
Sterimol/B4: 6.12784	Sterimol/L: 17.9423

Surface and Volume Properties
Accessible surface: 517.137	Positive charged surface: 281.306	Negative charged surface: 235.831	Volume: 262.5
Hydrophobic surface: 376.63	Hydrophilic surface: 140.507

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.