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


CHEMDIV-ZINC04992068

 MMsINC code: MMs00977211
Type: Neutral
Formula: C21H20F2N4O
SMILES:   Fc1cc(F)ccc1NC(=O)c1cnn(c1C1CCNCC1)-c1ccccc1
InChI:   InChI=1/C21H20F2N4O/c22-15-6-7-19(18(23)12-15)26-21(28)17-13-25-27(16-4-2-1-3-5-16)20(17)14-8-10-24-11-9-14/h1-7,12-14,24H,8-11H2,(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)=113.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.414 g/mol  logS: -4.48057  SlogP: 3.8698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683884  Sterimol/B1: 3.45382  Sterimol/B2: 4.02365  Sterimol/B3: 4.28934
  Sterimol/B4: 6.40715  Sterimol/L: 17.8035 
 
 Surface and Volume Properties
  Accessible surface: 609.541  Positive charged surface: 372.453  Negative charged surface: 237.088  Volume: 349.75
  Hydrophobic surface: 547.605  Hydrophilic surface: 61.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00977212
CHEMDIV-ZINC04992068