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


ENAMINE-ZINC03873973

 MMsINC code: MMs01526617
Type: Tautomer
Formula: C15H17N3
SMILES:   N(C)(C)c1ccc(N=Nc2cc(ccc2)C)cc1
InChI:   InChI=1/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3/b17-16-

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)=139.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.322 g/mol  logS: -3.67901  SlogP: 4.47642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719172  Sterimol/B1: 2.8157  Sterimol/B2: 3.21121  Sterimol/B3: 4.07143
  Sterimol/B4: 6.00337  Sterimol/L: 14.4567 
 
 Surface and Volume Properties
  Accessible surface: 471.834  Positive charged surface: 314.841  Negative charged surface: 156.993  Volume: 249.75
  Hydrophobic surface: 471.834  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01526616
ENAMINE-ZINC03873973