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


ACROSORGANICS-ZINC00157589

 MMsINC code: MMs00005729
Type: Tautomer
Formula: C6H16N2+2
SMILES:   [NH2+]1CCC(CC1)C[NH3+]
InChI:   InChI=1/C6H14N2/c7-5-6-1-3-8-4-2-6/h6,8H,1-5,7H2/p+2

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)=18.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.37123  SlogP: -1.7983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148198  Sterimol/B1: 2.59214  Sterimol/B2: 2.69568  Sterimol/B3: 3.18167
  Sterimol/B4: 4.90461  Sterimol/L: 9.75644 
 
 Surface and Volume Properties
  Accessible surface: 315.507  Positive charged surface: 306.208  Negative charged surface: 9.29841  Volume: 136.125
  Hydrophobic surface: 184.012  Hydrophilic surface: 131.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00005728
ACROSORGANICS-ZINC00157589