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


ENAMINE-ZINC00390343

MMsINC code: MMs01229628

Type: Neutral
Formula: C13H15N2+
SMILES:   [n+]12c3CCC(Cc3cnc1cccc2)C
InChI:   InChI=1/C13H15N2/c1-10-5-6-12-11(8-10)9-14-13-4-2-3-7-15(12)13/h2-4,7,9-10H,5-6,8H2,1H3/q+1/t10-/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)=55.6619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.277 g/mol  logS: -3.48557  SlogP: 1.94504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038324  Sterimol/B1: 2.81113  Sterimol/B2: 3.08693  Sterimol/B3: 3.64862
  Sterimol/B4: 4.82639  Sterimol/L: 12.9302 
 
 Surface and Volume Properties
  Accessible surface: 399.192  Positive charged surface: 293.25  Negative charged surface: 105.942  Volume: 207
  Hydrophobic surface: 338.075  Hydrophilic surface: 61.117
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.