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


ENAMINE-ZINC03270856

 MMsINC code: MMs01342469
Type: Neutral
Formula: C16H17N2+
SMILES:   [NH2+]=C1N(Cc2c1cccc2)c1ccc(cc1)CC
InChI:   InChI=1/C16H16N2/c1-2-12-7-9-14(10-8-12)18-11-13-5-3-4-6-15(13)16(18)17/h3-10,17H,2,11H2,1H3/p+1

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)=51.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.326 g/mol  logS: -4.53679  SlogP: 2.04127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332523  Sterimol/B1: 2.4394  Sterimol/B2: 3.63992  Sterimol/B3: 3.83043
  Sterimol/B4: 4.43886  Sterimol/L: 15.9923 
 
 Surface and Volume Properties
  Accessible surface: 484.159  Positive charged surface: 312.431  Negative charged surface: 171.728  Volume: 253.625
  Hydrophobic surface: 400.158  Hydrophilic surface: 84.001
 
 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


MMs01342470
ENAMINE-ZINC03270856