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


ANALYTICONDISCOVERY-ZINC08295008

 MMsINC code: MMs00039092
Type: Neutral
Formula: C20H17F3N4O4
SMILES:   FC(F)(F)Oc1ccc(N2C(=O)C3N(CCC(NC(=O)c4ccncc4)C3)C2=O)cc1
InChI:   InChI=1/C20H17F3N4O4/c21-20(22,23)31-15-3-1-14(2-4-15)27-18(29)16-11-13(7-10-26(16)19(27)30)25-17(28)12-5-8-24-9-6-12/h1-6,8-9,13,16H,7,10-11H2,(H,25,28)/t13-,16-/m0/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)=87.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.374 g/mol  logS: -4.1764  SlogP: 3.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620739  Sterimol/B1: 2.91815  Sterimol/B2: 3.88293  Sterimol/B3: 4.73023
  Sterimol/B4: 5.70711  Sterimol/L: 21.0296 
 
 Surface and Volume Properties
  Accessible surface: 631.797  Positive charged surface: 344.583  Negative charged surface: 287.214  Volume: 354.625
  Hydrophobic surface: 404.421  Hydrophilic surface: 227.376
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.