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


COMGENEX-ZINC06695164

 MMsINC code: MMs01186761
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1ccc(cc1)CN(CC1ON=C(C1)c1ccccc1C)C(=O)NC(C)C
InChI:   InChI=1/C22H26FN3O2/c1-15(2)24-22(27)26(13-17-8-10-18(23)11-9-17)14-19-12-21(25-28-19)20-7-5-4-6-16(20)3/h4-11,15,19H,12-14H2,1-3H3,(H,24,27)/t19-/m1/s1

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)=67.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.467 g/mol  logS: -5.04712  SlogP: 4.51372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111177  Sterimol/B1: 2.24291  Sterimol/B2: 5.21435  Sterimol/B3: 6.21929
  Sterimol/B4: 7.46017  Sterimol/L: 17.3884 
 
 Surface and Volume Properties
  Accessible surface: 674.708  Positive charged surface: 411.811  Negative charged surface: 262.898  Volume: 378.25
  Hydrophobic surface: 585.456  Hydrophilic surface: 89.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.