MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02216463

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

Oc1cc(NC(=O)NC(C)(C)C)ccc1

InChI:

InChI=1/C11H16N2O2/c1-11(2,3)13-10(15)12-8-5-4-6-9(14)7-8/h4-7,14H,1-3H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8315 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -2.04787	SlogP: 2.3122	Reactive groups: 0

Topological Properties
Globularity: 0.0730703	Sterimol/B1: 2.58226	Sterimol/B2: 2.77987	Sterimol/B3: 4.02072
Sterimol/B4: 5.58851	Sterimol/L: 13.4521

Surface and Volume Properties
Accessible surface: 431.398	Positive charged surface: 285.415	Negative charged surface: 145.984	Volume: 209.875
Hydrophobic surface: 280.652	Hydrophilic surface: 150.746

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.