MMsINC Database Search


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MMsINC code: MMs00178144

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5544 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.8538	SlogP: 2.78822	Reactive groups: 0

Topological Properties
Globularity: 0.0214025	Sterimol/B1: 3.17727	Sterimol/B2: 3.2928	Sterimol/B3: 3.38827
Sterimol/B4: 4.03689	Sterimol/L: 17.1067

Surface and Volume Properties
Accessible surface: 499.832	Positive charged surface: 293.527	Negative charged surface: 206.304	Volume: 244.125
Hydrophobic surface: 384.447	Hydrophilic surface: 115.385

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.