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


ENAMINE-ZINC05860667

 MMsINC code: MMs01642959
Type: Neutral
Formula: C22H22FN3O
SMILES:   Fc1cc(ccc1)\C=C\C(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C22H22FN3O/c1-22(2,3)19-15-20(26(25-19)18-10-5-4-6-11-18)24-21(27)13-12-16-8-7-9-17(23)14-16/h4-15H,1-3H3,(H,24,27)/b13-12+

Download   format file 
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)=113.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.436 g/mol  logS: -5.53954  SlogP: 4.9608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317824  Sterimol/B1: 2.21779  Sterimol/B2: 2.71862  Sterimol/B3: 4.89829
  Sterimol/B4: 10.4424  Sterimol/L: 17.8535 
 
 Surface and Volume Properties
  Accessible surface: 662.859  Positive charged surface: 351.012  Negative charged surface: 311.847  Volume: 360.375
  Hydrophobic surface: 569.981  Hydrophilic surface: 92.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.