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


NCID-ZINC01681999

 MMsINC code: MMs02315825
Type: Tautomer
Formula: C13H27N2+
SMILES:   [NH+](CCCCC#N)(CCCC)CCCC
InChI:   InChI=1/C13H26N2/c1-3-5-11-15(12-6-4-2)13-9-7-8-10-14/h3-9,11-13H2,1-2H3/p+1

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)=12.0024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.373 g/mol  logS: -2.21527  SlogP: 2.16538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849191  Sterimol/B1: 2.40583  Sterimol/B2: 2.45192  Sterimol/B3: 3.55514
  Sterimol/B4: 8.63749  Sterimol/L: 16.3141 
 
 Surface and Volume Properties
  Accessible surface: 529.034  Positive charged surface: 415.534  Negative charged surface: 113.5  Volume: 263.375
  Hydrophobic surface: 383.627  Hydrophilic surface: 145.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02315824
NCID-ZINC01681999