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


PUBCHEM-ZINC06389836

MMsINC code: MMs03702093

Type: Ionized
Formula: C11H17N2+
SMILES:   [NH+]1(CCCC1c1cccnc1C)C
InChI:   InChI=1/C11H16N2/c1-9-10(5-3-7-12-9)11-6-4-8-13(11)2/h3,5,7,11H,4,6,8H2,1-2H3/p+1/t11-/m1/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)=31.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -0.83957  SlogP: 0.83512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26638  Sterimol/B1: 2.0506  Sterimol/B2: 3.20502  Sterimol/B3: 4.78317
  Sterimol/B4: 6.44223  Sterimol/L: 11.1545 
 
 Surface and Volume Properties
  Accessible surface: 389.279  Positive charged surface: 311.009  Negative charged surface: 78.27  Volume: 199.875
  Hydrophobic surface: 343.8  Hydrophilic surface: 45.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03702092
PUBCHEM-ZINC06389836