MMsINC Database Search


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MMsINC code: MMs02632999

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

o1nc(-c2ccccc2)c(CNC(=O)CC)c1C

InChI:

InChI=1/C14H16N2O2/c1-3-13(17)15-9-12-10(2)18-16-14(12)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7934 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.09506	SlogP: 2.94262	Reactive groups: 0

Topological Properties
Globularity: 0.0639697	Sterimol/B1: 2.97144	Sterimol/B2: 3.0099	Sterimol/B3: 3.16296
Sterimol/B4: 8.06801	Sterimol/L: 13.5882

Surface and Volume Properties
Accessible surface: 481.104	Positive charged surface: 280.312	Negative charged surface: 200.791	Volume: 244.625
Hydrophobic surface: 390.08	Hydrophilic surface: 91.024

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.