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


PUBCHEM-ZINC06757616

 MMsINC code: MMs03853223
Type: Neutral
Formula: C8H15N2+
SMILES:   [n+]1(ccn(CCC)c1C)C
InChI:   InChI=1/C8H15N2/c1-4-5-10-7-6-9(3)8(10)2/h6-7H,4-5H2,1-3H3/q+1

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)=18.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.222 g/mol  logS: -0.274  SlogP: 1.65662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843635  Sterimol/B1: 2.58222  Sterimol/B2: 3.10324  Sterimol/B3: 3.54598
  Sterimol/B4: 4.50651  Sterimol/L: 11.3405 
 
 Surface and Volume Properties
  Accessible surface: 358.642  Positive charged surface: 312.241  Negative charged surface: 46.4016  Volume: 161.75
  Hydrophobic surface: 261.371  Hydrophilic surface: 97.271
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.