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


COMGENEX-ZINC04346797

 MMsINC code: MMs01131853
Type: Neutral
Formula: C23H23FN4O3
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CCC(CC1)C(=O)N)-c1ccc(OC)cc1
InChI:   InChI=1/C23H23FN4O3/c1-31-19-8-6-18(7-9-19)28-21(14-20(26-28)15-2-4-17(24)5-3-15)23(30)27-12-10-16(11-13-27)22(25)29/h2-9,14,16H,10-13H2,1H3,(H2,25,29)

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)=107.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.46 g/mol  logS: -5.05981  SlogP: 3.0245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987534  Sterimol/B1: 3.73106  Sterimol/B2: 4.27115  Sterimol/B3: 4.59879
  Sterimol/B4: 10.9868  Sterimol/L: 16.1983 
 
 Surface and Volume Properties
  Accessible surface: 698.539  Positive charged surface: 449.603  Negative charged surface: 248.936  Volume: 391
  Hydrophobic surface: 550.863  Hydrophilic surface: 147.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.