MMsINC Database Search


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MMsINC code: MMs00289647

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(NC1CC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C13H16N2O2/c1-9(10-5-3-2-4-6-10)14-12(16)13(17)15-11-7-8-11/h2-6,9,11H,7-8H2,1H3,(H,14,16)(H,15,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4084 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.58317	SlogP: 1.2379	Reactive groups: 0

Topological Properties
Globularity: 0.0656334	Sterimol/B1: 2.12638	Sterimol/B2: 2.40805	Sterimol/B3: 4.53908
Sterimol/B4: 6.01968	Sterimol/L: 15.2155

Surface and Volume Properties
Accessible surface: 487.907	Positive charged surface: 291.461	Negative charged surface: 196.447	Volume: 235.5
Hydrophobic surface: 332.723	Hydrophilic surface: 155.184

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.