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


ENAMINE-ZINC06589889

 MMsINC code: MMs01680997
Type: Neutral
Formula: C21H20F3N3O2
SMILES:   Fc1c(F)c(F)ccc1NC(=O)CN(C(=O)CCCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C21H20F3N3O2/c1-27(12-18(28)26-17-10-9-15(22)20(23)21(17)24)19(29)8-4-5-13-11-25-16-7-3-2-6-14(13)16/h2-3,6-7,9-11,25H,4-5,8,12H2,1H3,(H,26,28)

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)=85.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.404 g/mol  logS: -4.74145  SlogP: 4.00497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429997  Sterimol/B1: 2.18644  Sterimol/B2: 2.54035  Sterimol/B3: 4.63223
  Sterimol/B4: 8.65074  Sterimol/L: 19.1974 
 
 Surface and Volume Properties
  Accessible surface: 674.435  Positive charged surface: 400.65  Negative charged surface: 269.102  Volume: 359
  Hydrophobic surface: 561.211  Hydrophilic surface: 113.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.