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


ASINEX-ZINC04910304

 MMsINC code: MMs00403447
Type: Neutral
Formula: C22H25FN6O
SMILES:   Fc1ccccc1C(=O)NC1CCN(CC1)Cc1nnnn1Cc1ccc(cc1)C
InChI:   InChI=1/C22H25FN6O/c1-16-6-8-17(9-7-16)14-29-21(25-26-27-29)15-28-12-10-18(11-13-28)24-22(30)19-4-2-3-5-20(19)23/h2-9,18H,10-15H2,1H3,(H,24,30)

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)=71.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.481 g/mol  logS: -3.96239  SlogP: 3.09612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544332  Sterimol/B1: 2.45435  Sterimol/B2: 3.25992  Sterimol/B3: 4.73831
  Sterimol/B4: 6.85612  Sterimol/L: 21.729 
 
 Surface and Volume Properties
  Accessible surface: 698.389  Positive charged surface: 405.047  Negative charged surface: 258.851  Volume: 389
  Hydrophobic surface: 612.687  Hydrophilic surface: 85.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00403448
ASINEX-ZINC04910304