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


ENAMINE-ZINC05068456

 MMsINC code: MMs01582030
Type: Tautomer
Formula: C22H15N3
SMILES:   [nH]1c2c(nc1/C(=C/c1ccc(cc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C22H15N3/c23-15-19(22-24-20-8-4-5-9-21(20)25-22)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,(H,24,25)/b19-14+

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)=102.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.383 g/mol  logS: -6.69702  SlogP: 5.29408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00866343  Sterimol/B1: 2.54168  Sterimol/B2: 3.15203  Sterimol/B3: 4.21714
  Sterimol/B4: 4.33926  Sterimol/L: 20.2652 
 
 Surface and Volume Properties
  Accessible surface: 588.934  Positive charged surface: 293.428  Negative charged surface: 285.439  Volume: 321.375
  Hydrophobic surface: 499.711  Hydrophilic surface: 89.223
 
 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:


MMs01582029
ENAMINE-ZINC05068456