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


ENAMINE-ZINC06563658

 MMsINC code: MMs01675045
Type: Neutral
Formula: C21H22FN3O
SMILES:   Fc1ccccc1\C=C(/C(=O)NCCC(C)C)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H22FN3O/c1-14(2)11-12-23-21(26)16(13-15-7-3-4-8-17(15)22)20-24-18-9-5-6-10-19(18)25-20/h3-10,13-14H,11-12H2,1-2H3,(H,23,26)(H,24,25)/b16-13+

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)=77.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.425 g/mol  logS: -5.92024  SlogP: 4.4049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639529  Sterimol/B1: 3.4859  Sterimol/B2: 3.8282  Sterimol/B3: 5.80524
  Sterimol/B4: 6.30329  Sterimol/L: 17.0022 
 
 Surface and Volume Properties
  Accessible surface: 631.322  Positive charged surface: 381.414  Negative charged surface: 249.908  Volume: 348.75
  Hydrophobic surface: 521.073  Hydrophilic surface: 110.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.