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


ENAMINE-ZINC03231387

 MMsINC code: MMs01319296
Type: Neutral
Formula: C26H20ClF3N2O3
SMILES:   Clc1ccccc1COc1ccc(cc1OCC)\C=C(\C(=O)Nc1ccccc1C(F)(F)F)/C#N
InChI:   InChI=1/C26H20ClF3N2O3/c1-2-34-24-14-17(11-12-23(24)35-16-18-7-3-5-9-21(18)27)13-19(15-31)25(33)32-22-10-6-4-8-20(22)26(28,29)30/h3-14H,2,16H2,1H3,(H,32,33)/b19-13+

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)=140.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.904 g/mol  logS: -8.23436  SlogP: 7.46008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303264  Sterimol/B1: 2.48468  Sterimol/B2: 3.43354  Sterimol/B3: 4.56349
  Sterimol/B4: 11.0108  Sterimol/L: 22.5269 
 
 Surface and Volume Properties
  Accessible surface: 775.231  Positive charged surface: 362.358  Negative charged surface: 412.873  Volume: 435.125
  Hydrophobic surface: 581.175  Hydrophilic surface: 194.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.