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


ASINEX-ZINC00094320

 MMsINC code: MMs00073808
Type: Neutral
Formula: C20H20FN3O
SMILES:   Fc1ccccc1C1c2c(OC(N)=C1C#N)cc(N(CC)CC)cc2
InChI:   InChI=1/C20H20FN3O/c1-3-24(4-2)13-9-10-15-18(11-13)25-20(23)16(12-22)19(15)14-7-5-6-8-17(14)21/h5-11,19H,3-4,23H2,1-2H3/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)=74.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.398 g/mol  logS: -5.16426  SlogP: 3.89008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115139  Sterimol/B1: 2.31612  Sterimol/B2: 3.98659  Sterimol/B3: 4.17882
  Sterimol/B4: 8.32349  Sterimol/L: 13.6192 
 
 Surface and Volume Properties
  Accessible surface: 579.87  Positive charged surface: 346.15  Negative charged surface: 233.72  Volume: 329.125
  Hydrophobic surface: 403.094  Hydrophilic surface: 176.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.