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


PUBCHEM-ZINC04213704

 MMsINC code: MMs03101817
Type: Neutral
Formula: C22H20FN3O2
SMILES:   Fc1cc2N(C)C(CN=C(c2cc1)c1ccccc1)CNC(=O)c1ccoc1
InChI:   InChI=1/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)/t18-/m0/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)=187.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.419 g/mol  logS: -5.46281  SlogP: 3.5045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123719  Sterimol/B1: 3.19421  Sterimol/B2: 5.3964  Sterimol/B3: 5.6095
  Sterimol/B4: 6.91493  Sterimol/L: 16.362 
 
 Surface and Volume Properties
  Accessible surface: 612.965  Positive charged surface: 331.795  Negative charged surface: 281.17  Volume: 355.125
  Hydrophobic surface: 553.59  Hydrophilic surface: 59.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.