MMsINC Database Search


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MMsINC code: MMs00574426

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1NC(CC1)C(=O)NC(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8446 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.26332	SlogP: 1.2379	Reactive groups: 0

Topological Properties
Globularity: 0.110644	Sterimol/B1: 2.19998	Sterimol/B2: 2.22023	Sterimol/B3: 5.35984
Sterimol/B4: 5.56818	Sterimol/L: 14.5348

Surface and Volume Properties
Accessible surface: 464.901	Positive charged surface: 281.503	Negative charged surface: 183.398	Volume: 228
Hydrophobic surface: 333.048	Hydrophilic surface: 131.853

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.