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


PUBCHEM-ZINC06021874

 MMsINC code: MMs03497081
Type: Neutral
Formula: C20H36N2O2
SMILES:   O=C(NCCCCCCCCCCCCNC(=O)C1CC1)C1CC1
InChI:   InChI=1/C20H36N2O2/c23-19(17-11-12-17)21-15-9-7-5-3-1-2-4-6-8-10-16-22-20(24)18-13-14-18/h17-18H,1-16H2,(H,21,23)(H,22,24)

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)=16.6217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.52 g/mol  logS: -4.4518  SlogP: 3.9398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106203  Sterimol/B1: 2.37537  Sterimol/B2: 3.06871  Sterimol/B3: 3.57354
  Sterimol/B4: 3.58023  Sterimol/L: 28.3691 
 
 Surface and Volume Properties
  Accessible surface: 762.973  Positive charged surface: 585.849  Negative charged surface: 177.124  Volume: 380
  Hydrophobic surface: 582.245  Hydrophilic surface: 180.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.