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


COMGENEX-ZINC06870091

 MMsINC code: MMs01218258
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1cc(ccc1)CN(CC1ON=C(C1)c1ccc(cc1)C)C(=O)NC(C)C
InChI:   InChI=1/C22H26FN3O2/c1-15(2)24-22(27)26(13-17-5-4-6-19(23)11-17)14-20-12-21(25-28-20)18-9-7-16(3)8-10-18/h4-11,15,20H,12-14H2,1-3H3,(H,24,27)/t20-/m0/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)=52.323 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: 0.0474529  Sterimol/B1: 3.16957  Sterimol/B2: 4.23791  Sterimol/B3: 5.28928
  Sterimol/B4: 7.49342  Sterimol/L: 19.0156 
 
 Surface and Volume Properties
  Accessible surface: 681.645  Positive charged surface: 416.807  Negative charged surface: 264.837  Volume: 381.125
  Hydrophobic surface: 584.926  Hydrophilic surface: 96.719
 
 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.