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


CHEMDIV-ZINC06805863

 MMsINC code: MMs01033124
Type: Neutral
Formula: C21H20ClN3O4
SMILES:   Clc1cc(NC(=O)Cn2ncc3c2-c2cc(ccc2OC3)C)c(OC)cc1OC
InChI:   InChI=1/C21H20ClN3O4/c1-12-4-5-17-14(6-12)21-13(11-29-17)9-23-25(21)10-20(26)24-16-7-15(22)18(27-2)8-19(16)28-3/h4-9H,10-11H2,1-3H3,(H,24,26)

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)=133.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.861 g/mol  logS: -5.58829  SlogP: 4.59302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118856  Sterimol/B1: 2.43205  Sterimol/B2: 3.42338  Sterimol/B3: 6.59159
  Sterimol/B4: 9.26016  Sterimol/L: 16.6133 
 
 Surface and Volume Properties
  Accessible surface: 656.379  Positive charged surface: 450.618  Negative charged surface: 205.761  Volume: 370
  Hydrophobic surface: 566.91  Hydrophilic surface: 89.469
 
 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.