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


CHEMDIV-ZINC06817446

 MMsINC code: MMs01040952
Type: Neutral
Formula: C20H18ClN3O4
SMILES:   Clc1cc(NC(=O)c2nn(c-3c2COc2c-3cccc2)C)c(OC)cc1OC
InChI:   InChI=1/C20H18ClN3O4/c1-24-19-11-6-4-5-7-15(11)28-10-12(19)18(23-24)20(25)22-14-8-13(21)16(26-2)9-17(14)27-3/h4-9H,10H2,1-3H3,(H,22,25)

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)=136.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.834 g/mol  logS: -5.24085  SlogP: 4.528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223525  Sterimol/B1: 2.2581  Sterimol/B2: 2.82597  Sterimol/B3: 3.93275
  Sterimol/B4: 8.44337  Sterimol/L: 19.6744 
 
 Surface and Volume Properties
  Accessible surface: 642.391  Positive charged surface: 434.31  Negative charged surface: 208.081  Volume: 352.875
  Hydrophobic surface: 547.299  Hydrophilic surface: 95.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.