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


ASINEX-ZINC04873714

 MMsINC code: MMs00391342
Type: Neutral
Formula: C21H22F2N6O
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C(=O)N)c1nnnn1Cc1ccc(F)cc1
InChI:   InChI=1/C21H22F2N6O/c22-17-5-1-14(2-6-17)13-29-21(25-26-27-29)19(15-3-7-18(23)8-4-15)28-11-9-16(10-12-28)20(24)30/h1-8,16,19H,9-13H2,(H2,24,30)/t19-/m1/s1

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)=72.0479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.444 g/mol  logS: -3.64592  SlogP: 2.6482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190652  Sterimol/B1: 4.01937  Sterimol/B2: 4.80819  Sterimol/B3: 5.21964
  Sterimol/B4: 8.67309  Sterimol/L: 13.8801 
 
 Surface and Volume Properties
  Accessible surface: 624.953  Positive charged surface: 333.472  Negative charged surface: 258.912  Volume: 372.75
  Hydrophobic surface: 485.263  Hydrophilic surface: 139.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00391343
ASINEX-ZINC04873714