MMsINC Database Search


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MMsINC code: MMs00881935

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6172 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -2.37211	SlogP: 1.78887	Reactive groups: 0

Topological Properties
Globularity: 0.0435769	Sterimol/B1: 1.98143	Sterimol/B2: 2.74771	Sterimol/B3: 3.47339
Sterimol/B4: 5.2876	Sterimol/L: 15.5936

Surface and Volume Properties
Accessible surface: 462.361	Positive charged surface: 290.749	Negative charged surface: 171.613	Volume: 214.875
Hydrophobic surface: 277.835	Hydrophilic surface: 184.526

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.