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


CHEMBRIDGE-ZINC04812758

 MMsINC code: MMs00789949
Type: Tautomer
Formula: C17H16N2
SMILES:   n1c2c(n(CC)c1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C17H16N2/c1-2-19-16-11-7-6-10-15(16)18-17(19)13-12-14-8-4-3-5-9-14/h3-13H,2H2,1H3/b13-12+

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)=51.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.329 g/mol  logS: -4.1049  SlogP: 4.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186089  Sterimol/B1: 2.07809  Sterimol/B2: 2.55748  Sterimol/B3: 3.43222
  Sterimol/B4: 7.67773  Sterimol/L: 16.069 
 
 Surface and Volume Properties
  Accessible surface: 503.767  Positive charged surface: 287.716  Negative charged surface: 216.051  Volume: 264.25
  Hydrophobic surface: 461.914  Hydrophilic surface: 41.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   
Parent related molecule:


MMs00789948
CHEMBRIDGE-ZINC04812758