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


AURORAFEINCHEMIE-ZINC00155130

 MMsINC code: MMs00446009
Type: Tautomer
Formula: C14H18N2+2
SMILES:   [NH3+]C(C([NH3+])c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/p+2/t13-,14+

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)=80.1165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.46028  SlogP: 1.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132777  Sterimol/B1: 3.58197  Sterimol/B2: 3.80372  Sterimol/B3: 3.81302
  Sterimol/B4: 4.13415  Sterimol/L: 14.4574 
 
 Surface and Volume Properties
  Accessible surface: 458.035  Positive charged surface: 310.773  Negative charged surface: 147.262  Volume: 237.125
  Hydrophobic surface: 350.648  Hydrophilic surface: 107.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00446008
AURORAFEINCHEMIE-ZINC00155130