MMsINC Database Search


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MMsINC code: MMs02999946

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)C1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2318 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.79776	SlogP: 2.89172	Reactive groups: 0

Topological Properties
Globularity: 0.0424459	Sterimol/B1: 1.97252	Sterimol/B2: 2.87942	Sterimol/B3: 3.2222
Sterimol/B4: 8.92985	Sterimol/L: 13.2928

Surface and Volume Properties
Accessible surface: 463.782	Positive charged surface: 278.635	Negative charged surface: 179.554	Volume: 229.5
Hydrophobic surface: 369.973	Hydrophilic surface: 93.809

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.