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


CHEMDIV-ZINC06940115

 MMsINC code: MMs01065896
Type: Neutral
Formula: C22H17FN4O3
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)Nc3cc4OCOc4cc3)c2-n2cccc2)cc1
InChI:   InChI=1/C22H17FN4O3/c1-14-20(21(28)24-16-6-9-18-19(12-16)30-13-29-18)22(26-10-2-3-11-26)27(25-14)17-7-4-15(23)5-8-17/h2-12H,13H2,1H3,(H,24,28)

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)=120.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.401 g/mol  logS: -4.5446  SlogP: 4.09152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465469  Sterimol/B1: 2.38416  Sterimol/B2: 3.14009  Sterimol/B3: 3.72587
  Sterimol/B4: 9.25353  Sterimol/L: 18.9679 
 
 Surface and Volume Properties
  Accessible surface: 638.855  Positive charged surface: 348.966  Negative charged surface: 289.889  Volume: 362.375
  Hydrophobic surface: 513.639  Hydrophilic surface: 125.216
 
 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.