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


AURORAFEINCHEMIE-ZINC04593290

 MMsINC code: MMs00469935
Type: Tautomer
Formula: C10H22N2+2
SMILES:   [NH3+]C1C2C([NH+](CC1)C)CCCC2
InChI:   InChI=1/C10H20N2/c1-12-7-6-9(11)8-4-2-3-5-10(8)12/h8-10H,2-7,11H2,1H3/p+2/t8-,9+,10+/m0/s1

Download   format file 
Drug Similarity  |  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)=28.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.82732  SlogP: -0.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164672  Sterimol/B1: 2.00781  Sterimol/B2: 2.86578  Sterimol/B3: 2.90507
  Sterimol/B4: 7.69866  Sterimol/L: 9.82115 
 
 Surface and Volume Properties
  Accessible surface: 379.563  Positive charged surface: 352.499  Negative charged surface: 27.0638  Volume: 196
  Hydrophobic surface: 284.752  Hydrophilic surface: 94.811
 
 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:


MMs00469934
AURORAFEINCHEMIE-ZINC04593290