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


CHEMBRIDGE-ZINC02497249

 MMsINC code: MMs00711608
Type: Neutral
Formula: C16H22N2O2
SMILES:   O(CCCCc1c(n[nH]c1C)C)c1cc(OC)ccc1
InChI:   InChI=1/C16H22N2O2/c1-12-16(13(2)18-17-12)9-4-5-10-20-15-8-6-7-14(11-15)19-3/h6-8,11H,4-5,9-10H2,1-3H3,(H,17,18)

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)=57.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.78137  SlogP: 3.43681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545938  Sterimol/B1: 2.15077  Sterimol/B2: 3.47552  Sterimol/B3: 4.41326
  Sterimol/B4: 7.19521  Sterimol/L: 18.1492 
 
 Surface and Volume Properties
  Accessible surface: 561.914  Positive charged surface: 400.019  Negative charged surface: 161.895  Volume: 287.875
  Hydrophobic surface: 480.183  Hydrophilic surface: 81.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.