MMsINC Database Search


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MMsINC code: MMs00086681

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC)c1ccc(cc1)C

InChI:

InChI=1/C13H16N2O2/c1-9-3-5-11(6-4-9)15-8-10(7-12(15)16)13(17)14-2/h3-6,10H,7-8H2,1-2H3,(H,14,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.074 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -1.91471	SlogP: 1.09392	Reactive groups: 0

Topological Properties
Globularity: 0.110197	Sterimol/B1: 3.11719	Sterimol/B2: 3.19526	Sterimol/B3: 4.45839
Sterimol/B4: 4.84738	Sterimol/L: 14.6942

Surface and Volume Properties
Accessible surface: 462.879	Positive charged surface: 316.454	Negative charged surface: 146.425	Volume: 229.875
Hydrophobic surface: 384.396	Hydrophilic surface: 78.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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.