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


ENAMINE-ZINC06847518

 MMsINC code: MMs01704438
Type: Neutral
Formula: C21H19FN4O3
SMILES:   Fc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)Nc1oc(nn1)-c1ccccc1
InChI:   InChI=1/C21H19FN4O3/c22-17-8-6-16(7-9-17)20(28)26-12-10-14(11-13-26)18(27)23-21-25-24-19(29-21)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,23,25,27)

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)=82.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.406 g/mol  logS: -6.59406  SlogP: 3.3666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313348  Sterimol/B1: 3.78849  Sterimol/B2: 3.80793  Sterimol/B3: 3.88888
  Sterimol/B4: 4.40599  Sterimol/L: 22.0096 
 
 Surface and Volume Properties
  Accessible surface: 656.51  Positive charged surface: 373.216  Negative charged surface: 283.294  Volume: 356.25
  Hydrophobic surface: 511.177  Hydrophilic surface: 145.333
 
 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.