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


CHEMBRIDGE-ZINC01139804

 MMsINC code: MMs00669446
Type: Neutral
Formula: C23H19FN4O3
SMILES:   Fc1ccc(N2C(=O)\C(=C\c3cc(n(c3C)-c3nccc(c3)C)C)\C(=O)NC2=O)cc
1
InChI:   InChI=1/C23H19FN4O3/c1-13-8-9-25-20(10-13)27-14(2)11-16(15(27)3)12-19-21(29)26-23(31)28(22(19)30)18-6-4-17(24)5-7-18/h4-12H,1-3H3,(H,26,29,31)/b19-12+

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)=103.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.428 g/mol  logS: -5.13886  SlogP: 3.60306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459744  Sterimol/B1: 2.32467  Sterimol/B2: 3.46567  Sterimol/B3: 3.995
  Sterimol/B4: 7.32264  Sterimol/L: 20.0496 
 
 Surface and Volume Properties
  Accessible surface: 672.721  Positive charged surface: 392.08  Negative charged surface: 280.641  Volume: 378.625
  Hydrophobic surface: 534.428  Hydrophilic surface: 138.293
 
 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.