MMsINC Database Search


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MMsINC code: MMs01437432

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)C1CC1C

InChI:

InChI=1/C13H16N2O2/c1-8-7-12(8)13(17)15-11-5-3-10(4-6-11)14-9(2)16/h3-6,8,12H,7H2,1-2H3,(H,14,16)(H,15,17)/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0432 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.6205	SlogP: 2.2395	Reactive groups: 0

Topological Properties
Globularity: 0.0304279	Sterimol/B1: 2.3988	Sterimol/B2: 2.51956	Sterimol/B3: 4.03722
Sterimol/B4: 5.54283	Sterimol/L: 16.1107

Surface and Volume Properties
Accessible surface: 488.45	Positive charged surface: 308.704	Negative charged surface: 179.746	Volume: 233.625
Hydrophobic surface: 374.928	Hydrophilic surface: 113.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.