MMsINC Database Search


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MMsINC code: MMs02238800

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C(CC(C(C(=O)N)C#N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c19-12-16(18(20)22)15(13-7-3-1-4-8-13)11-17(21)14-9-5-2-6-10-14/h1-10,15-16H,11H2,(H2,20,22)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4934 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.68805	SlogP: 2.66828	Reactive groups: 0

Topological Properties
Globularity: 0.121855	Sterimol/B1: 2.42675	Sterimol/B2: 3.49445	Sterimol/B3: 4.25157
Sterimol/B4: 9.07621	Sterimol/L: 14.1805

Surface and Volume Properties
Accessible surface: 521.536	Positive charged surface: 280.994	Negative charged surface: 240.542	Volume: 287.625
Hydrophobic surface: 364.466	Hydrophilic surface: 157.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.