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


ACROSORGANICS-ZINC04716365

 MMsINC code: MMs00018530
Type: Tautomer
Formula: C9H20N2+2
SMILES:   [NH2+]1CCC([NH+]2CCCC2)CC1
InChI:   InChI=1/C9H18N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h9-10H,1-8H2/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)=24.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.31135  SlogP: -1.6091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105484  Sterimol/B1: 2.67933  Sterimol/B2: 2.90588  Sterimol/B3: 3.17103
  Sterimol/B4: 4.38044  Sterimol/L: 11.0729 
 
 Surface and Volume Properties
  Accessible surface: 369.595  Positive charged surface: 342.833  Negative charged surface: 26.762  Volume: 180.25
  Hydrophobic surface: 291.473  Hydrophilic surface: 78.122
 
 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:


MMs00018529
ACROSORGANICS-ZINC04716365