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


CHEMDIV-ZINC04760414

 MMsINC code: MMs00948279
Type: Neutral
Formula: C25H21F3N2O4
SMILES:   Fc1ccccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)Nc1ccc(F)cc1F
InChI:   InChI=1/C25H21F3N2O4/c1-30-23(14-6-4-5-7-17(14)27)22(24(31)29-19-9-8-13(26)10-18(19)28)15-11-20(33-2)21(34-3)12-16(15)25(30)32/h4-12,22-23H,1-3H3,(H,29,31)/t22-,23-/m0/s1

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)=215.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.447 g/mol  logS: -6.23348  SlogP: 4.7658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274886  Sterimol/B1: 2.65875  Sterimol/B2: 3.31148  Sterimol/B3: 6.46849
  Sterimol/B4: 10.54  Sterimol/L: 15.7108 
 
 Surface and Volume Properties
  Accessible surface: 679.535  Positive charged surface: 428.072  Negative charged surface: 251.463  Volume: 404.25
  Hydrophobic surface: 626.64  Hydrophilic surface: 52.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.