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


ACROSORGANICS-ZINC00155179

 MMsINC code: MMs00005081
Type: Tautomer
Formula: C10H24N2+2
SMILES:   [NH3+]C1(CCC(CC1)C([NH3+])(C)C)C
InChI:   InChI=1/C10H22N2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8H,4-7,11-12H2,1-3H3/p+2/t8-,10-

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)=40.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -0.93836  SlogP: 0.1977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20579  Sterimol/B1: 2.09849  Sterimol/B2: 3.6517  Sterimol/B3: 3.65195
  Sterimol/B4: 4.59758  Sterimol/L: 11.0681 
 
 Surface and Volume Properties
  Accessible surface: 390.323  Positive charged surface: 329.91  Negative charged surface: 60.4132  Volume: 206.625
  Hydrophobic surface: 237.932  Hydrophilic surface: 152.391
 
 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:


MMs00005080
ACROSORGANICS-ZINC00155179