MMsINC Database Search


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MMsINC code: MMs00842165

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(NC1CC1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C14H14N2O/c1-9-8-12(14(17)16-10-6-7-10)11-4-2-3-5-13(11)15-9/h2-5,8,10H,6-7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5994 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.98532	SlogP: 2.43542	Reactive groups: 0

Topological Properties
Globularity: 0.0308646	Sterimol/B1: 1.969	Sterimol/B2: 2.69455	Sterimol/B3: 3.03971
Sterimol/B4: 8.81339	Sterimol/L: 13.3152

Surface and Volume Properties
Accessible surface: 460.705	Positive charged surface: 278.245	Negative charged surface: 177.417	Volume: 229.625
Hydrophobic surface: 363.762	Hydrophilic surface: 96.943

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.