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


NCID-ZINC01682885

 MMsINC code: MMs02316518
Type: Tautomer
Formula: C13H26N2+2
SMILES:   [NH+](CCC[NH+]1CC2C(CC=CC2)C1)(C)C
InChI:   InChI=1/C13H24N2/c1-14(2)8-5-9-15-10-12-6-3-4-7-13(12)11-15/h3-4,12-13H,5-11H2,1-2H3/p+2/t12-,13-/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)=40.0165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -0.25931  SlogP: -0.9981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465192  Sterimol/B1: 2.46819  Sterimol/B2: 2.82061  Sterimol/B3: 3.13323
  Sterimol/B4: 5.44368  Sterimol/L: 15.7206 
 
 Surface and Volume Properties
  Accessible surface: 480.595  Positive charged surface: 433.682  Negative charged surface: 46.9132  Volume: 247.875
  Hydrophobic surface: 367.913  Hydrophilic surface: 112.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs02316517
NCID-ZINC01682885