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


ENAMINE-ZINC04675171

 MMsINC code: MMs01550982
Type: Tautomer
Formula: C22H18N4
SMILES:   [nH]1c2c(nc1/C(=C/c1cc(n(c1C)-c1ccccc1)C)/C#N)cccc2
InChI:   InChI=1/C22H18N4/c1-15-12-17(16(2)26(15)19-8-4-3-5-9-19)13-18(14-23)22-24-20-10-6-7-11-21(20)25-22/h3-13H,1-2H3,(H,24,25)/b18-13+

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)=105.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.414 g/mol  logS: -5.05851  SlogP: 5.03462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243141  Sterimol/B1: 2.56231  Sterimol/B2: 3.42076  Sterimol/B3: 3.42493
  Sterimol/B4: 7.02666  Sterimol/L: 19.4084 
 
 Surface and Volume Properties
  Accessible surface: 612.768  Positive charged surface: 335.154  Negative charged surface: 277.615  Volume: 342.5
  Hydrophobic surface: 515.44  Hydrophilic surface: 97.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01550981
ENAMINE-ZINC04675171