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


PUBCHEM-ZINC05769386

 MMsINC code: MMs03381215
Type: Neutral
Formula: C21H19FN4O2
SMILES:   FCCCOc1ccc(cc1)\C=C\C(=O)Nc1nc(ncc1)-c1cccnc1
InChI:   InChI=1/C21H19FN4O2/c22-11-2-14-28-18-7-4-16(5-8-18)6-9-20(27)25-19-10-13-24-21(26-19)17-3-1-12-23-15-17/h1,3-10,12-13,15H,2,11,14H2,(H,24,25,26,27)/b9-6+

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)=69.9006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.407 g/mol  logS: -5.07817  SlogP: 3.9289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00309268  Sterimol/B1: 2.35091  Sterimol/B2: 2.45666  Sterimol/B3: 3.61314
  Sterimol/B4: 7.08196  Sterimol/L: 23.0723 
 
 Surface and Volume Properties
  Accessible surface: 673.717  Positive charged surface: 438.126  Negative charged surface: 230.056  Volume: 355.125
  Hydrophobic surface: 546.506  Hydrophilic surface: 127.211
 
 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: no related molecules available.