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


CHEMBRIDGE-ZINC01187563

 MMsINC code: MMs00683860
Type: Tautomer
Formula: C22H20FN3O3
SMILES:   Fc1ccc(NC(=O)C(C(C(C#N)C#N)c2ccc(OCC)cc2)C(=O)C)cc1
InChI:   InChI=1/C22H20FN3O3/c1-3-29-19-10-4-15(5-11-19)21(16(12-24)13-25)20(14(2)27)22(28)26-18-8-6-17(23)7-9-18/h4-11,16,20-21H,3H2,1-2H3,(H,26,28)/t20-,21+/m1/s1

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)=112.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.418 g/mol  logS: -4.56988  SlogP: 3.81527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225885  Sterimol/B1: 2.55398  Sterimol/B2: 4.13202  Sterimol/B3: 4.9179
  Sterimol/B4: 10.8991  Sterimol/L: 14.3166 
 
 Surface and Volume Properties
  Accessible surface: 645.419  Positive charged surface: 351.556  Negative charged surface: 293.863  Volume: 365.125
  Hydrophobic surface: 458.55  Hydrophilic surface: 186.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00683857
CHEMBRIDGE-ZINC01187563