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


COMGENEX-ZINC04756305

 MMsINC code: MMs01158250
Type: Neutral
Formula: C22H26FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCCCC)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H26FN3O/c1-3-4-5-11-24-21(27)14-19(17-9-6-10-18(23)13-17)20-15-25-22-16(2)8-7-12-26(20)22/h6-10,12-13,15,19H,3-5,11,14H2,1-2H3,(H,24,27)/t19-/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)=55.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.468 g/mol  logS: -4.37197  SlogP: 4.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728374  Sterimol/B1: 3.9073  Sterimol/B2: 4.3514  Sterimol/B3: 4.69902
  Sterimol/B4: 7.51023  Sterimol/L: 20.3764 
 
 Surface and Volume Properties
  Accessible surface: 674.508  Positive charged surface: 446.654  Negative charged surface: 227.854  Volume: 369.625
  Hydrophobic surface: 600.916  Hydrophilic surface: 73.592
 
 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.