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


CHEMDIV-ZINC06805853

 MMsINC code: MMs01033114
Type: Neutral
Formula: C20H18FN3O2
SMILES:   Fc1cc(NC(=O)Cn2ncc3c2-c2cc(ccc2OC3)C)ccc1C
InChI:   InChI=1/C20H18FN3O2/c1-12-3-6-18-16(7-12)20-14(11-26-18)9-22-24(20)10-19(25)23-15-5-4-13(2)17(21)8-15/h3-9H,10-11H2,1-2H3,(H,23,25)

Download   format file 
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)=101.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.381 g/mol  logS: -5.20869  SlogP: 4.36994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120616  Sterimol/B1: 2.3704  Sterimol/B2: 3.18035  Sterimol/B3: 4.95144
  Sterimol/B4: 9.41346  Sterimol/L: 15.5507 
 
 Surface and Volume Properties
  Accessible surface: 590.267  Positive charged surface: 373.578  Negative charged surface: 216.689  Volume: 327.375
  Hydrophobic surface: 506.181  Hydrophilic surface: 84.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.