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


PUBCHEM-ZINC02954030

 MMsINC code: MMs02966085
Type: Neutral
Formula: C25H22FN3O3
SMILES:   Fc1cc(\N=C/2\Oc3c(C=C\2C(=O)Nc2ccc(cc2)C)c(cnc3C)CO)ccc1C
InChI:   InChI=1/C25H22FN3O3/c1-14-4-7-18(8-5-14)28-24(31)21-11-20-17(13-30)12-27-16(3)23(20)32-25(21)29-19-9-6-15(2)22(26)10-19/h4-12,30H,13H2,1-3H3,(H,28,31)/b29-25+

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)=149.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.467 g/mol  logS: -6.45129  SlogP: 5.04936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831342  Sterimol/B1: 3.33206  Sterimol/B2: 4.41846  Sterimol/B3: 4.96368
  Sterimol/B4: 6.98158  Sterimol/L: 16.8188 
 
 Surface and Volume Properties
  Accessible surface: 641.099  Positive charged surface: 425.272  Negative charged surface: 215.827  Volume: 400.125
  Hydrophobic surface: 526.312  Hydrophilic surface: 114.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.