logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC06738079

 MMsINC code: MMs01006367
Type: Neutral
Formula: C15H22N2O2
SMILES:   o1nc(cc1C(=O)N1CC2(CC(CC1C2)(C)C)C)C
InChI:   InChI=1/C15H22N2O2/c1-10-5-12(19-16-10)13(18)17-9-15(4)7-11(17)6-14(2,3)8-15/h5,11H,6-9H2,1-4H3/t11-,15-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=73.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.95098  SlogP: 3.02382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163995  Sterimol/B1: 3.15701  Sterimol/B2: 4.24146  Sterimol/B3: 4.86379
  Sterimol/B4: 5.19608  Sterimol/L: 13.8282 
 
 Surface and Volume Properties
  Accessible surface: 488.573  Positive charged surface: 327.044  Negative charged surface: 161.529  Volume: 264.875
  Hydrophobic surface: 377.252  Hydrophilic surface: 111.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.