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


PUBCHEM-ZINC06380767

 MMsINC code: MMs03694742
Type: Neutral
Formula: C13H20NP
SMILES:   P(CCC#N)(CCC)(C)c1ccccc1
InChI:   InChI=1/C13H20NP/c1-3-11-15(2,12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9,15H,3,7,11-12H2,1-2H3

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)=150.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.284 g/mol  logS: -2.21444  SlogP: 3.01528  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.26055  Sterimol/B1: 2.10386  Sterimol/B2: 3.0976  Sterimol/B3: 4.4365
  Sterimol/B4: 9.67931  Sterimol/L: 12.1059 
 
 Surface and Volume Properties
  Accessible surface: 470.626  Positive charged surface: 295.8  Negative charged surface: 174.826  Volume: 246.625
  Hydrophobic surface: 343.125  Hydrophilic surface: 127.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.