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


NCID-ZINC01733287

 MMsINC code: MMs02355795
Type: Tautomer
Formula: C10H20N2+2
SMILES:   [NH2+]([NH3+])C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C10H20N2/c11-12-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,12H2,11H3/q+2/t7-,8+,9-,10-

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)=103.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -2.03953  SlogP: -0.3245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.414161  Sterimol/B1: 2.40087  Sterimol/B2: 3.24006  Sterimol/B3: 4.55746
  Sterimol/B4: 4.90959  Sterimol/L: 9.85198 
 
 Surface and Volume Properties
  Accessible surface: 353.505  Positive charged surface: 316.162  Negative charged surface: 37.3439  Volume: 181.5
  Hydrophobic surface: 258.583  Hydrophilic surface: 94.922
 
 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:


MMs02355794
NCID-ZINC01733287