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


AURORAFEINCHEMIE-ZINC06733592

 MMsINC code: MMs00480428
Type: Neutral
Formula: C13H15N2+
SMILES:   [NH2+]1CCCC1c1cc2c(nc1)cccc2
InChI:   InChI=1/C13H14N2/c1-2-5-12-10(4-1)8-11(9-15-12)13-6-3-7-14-13/h1-2,4-5,8-9,13-14H,3,6-7H2/p+1/t13-/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)=41.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.277 g/mol  logS: -2.24191  SlogP: 1.7286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659727  Sterimol/B1: 3.04882  Sterimol/B2: 3.34069  Sterimol/B3: 3.41306
  Sterimol/B4: 4.76507  Sterimol/L: 13.1941 
 
 Surface and Volume Properties
  Accessible surface: 418.724  Positive charged surface: 295.861  Negative charged surface: 118.041  Volume: 209.375
  Hydrophobic surface: 350.155  Hydrophilic surface: 68.569
 
 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


MMs00480429
AURORAFEINCHEMIE-ZINC06733592