MMsINC Database Search


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

MMsINC code: MMs02215876

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

Oc1ccc(NC(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C11H16N2O2/c1-11(2,3)13-10(15)12-8-4-6-9(14)7-5-8/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)=34.2879 kcal/mol

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

Topological Properties
Globularity: 0.0664099	Sterimol/B1: 2.04455	Sterimol/B2: 3.49435	Sterimol/B3: 4.30722
Sterimol/B4: 4.8353	Sterimol/L: 14.0886

Surface and Volume Properties
Accessible surface: 432.911	Positive charged surface: 287.295	Negative charged surface: 145.616	Volume: 209
Hydrophobic surface: 280.573	Hydrophilic surface: 152.338

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.