MMsINC Database Search


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MMsINC code: MMs02050873

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

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

InChI:

InChI=1/C13H16N2O/c1-13(2,3)8-12(16)15-11-6-4-10(9-14)5-7-11/h4-7H,8H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.209 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -3.69269	SlogP: 2.93298	Reactive groups: 0

Topological Properties
Globularity: 0.0684664	Sterimol/B1: 2.34962	Sterimol/B2: 2.56273	Sterimol/B3: 4.18409
Sterimol/B4: 5.47299	Sterimol/L: 15.2662

Surface and Volume Properties
Accessible surface: 456.941	Positive charged surface: 279.619	Negative charged surface: 177.323	Volume: 224.375
Hydrophobic surface: 295.137	Hydrophilic surface: 161.804

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.