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


ACDBLOCKS-ZINC04234854

 MMsINC code: MMs00002113
Type: Tautomer
Formula: C13H28N2+2
SMILES:   [NH2+]1CCCCC1C[NH+]1C(CCCC1C)C
InChI:   InChI=1/C13H26N2/c1-11-6-5-7-12(2)15(11)10-13-8-3-4-9-14-13/h11-14H,3-10H2,1-2H3/p+2/t11-,12+,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)=58.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -1.36931  SlogP: -0.0519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129108  Sterimol/B1: 2.39074  Sterimol/B2: 3.20238  Sterimol/B3: 3.7828
  Sterimol/B4: 7.33928  Sterimol/L: 13.0774 
 
 Surface and Volume Properties
  Accessible surface: 454.354  Positive charged surface: 384.399  Negative charged surface: 69.9552  Volume: 251.75
  Hydrophobic surface: 394.362  Hydrophilic surface: 59.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs00002112
ACDBLOCKS-ZINC04234854