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


ASINEX-ZINC00867147

 MMsINC code: MMs00200069
Type: Neutral
Formula: C21H20F3N5O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C21H20F3N5O/c1-13-4-6-15(7-5-13)17-9-18(21(22,23)24)29-19(28-17)16(12-27-29)20(30)26-11-14-3-2-8-25-10-14/h2-8,10,12,17-18,28H,9,11H2,1H3,(H,26,30)/t17-,18-/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)=135.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.419 g/mol  logS: -4.15396  SlogP: 5.05412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889563  Sterimol/B1: 2.2456  Sterimol/B2: 3.81863  Sterimol/B3: 4.66739
  Sterimol/B4: 9.76414  Sterimol/L: 17.3559 
 
 Surface and Volume Properties
  Accessible surface: 653.699  Positive charged surface: 390.532  Negative charged surface: 263.167  Volume: 364.375
  Hydrophobic surface: 471.624  Hydrophilic surface: 182.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.