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


CHEMDIV-ZINC06805222

 MMsINC code: MMs01032422
Type: Neutral
Formula: C20H18ClN3O4
SMILES:   Clc1cc(NC(=O)Cn2ncc3c2-c2c(OC3)cccc2)c(OC)cc1OC
InChI:   InChI=1/C20H18ClN3O4/c1-26-17-8-18(27-2)15(7-14(17)21)23-19(25)10-24-20-12(9-22-24)11-28-16-6-4-3-5-13(16)20/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)=130.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.834 g/mol  logS: -5.11437  SlogP: 4.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106696  Sterimol/B1: 2.22811  Sterimol/B2: 3.14976  Sterimol/B3: 6.26027
  Sterimol/B4: 7.13745  Sterimol/L: 16.4313 
 
 Surface and Volume Properties
  Accessible surface: 633.401  Positive charged surface: 433.764  Negative charged surface: 199.638  Volume: 353.375
  Hydrophobic surface: 543.879  Hydrophilic surface: 89.522
 
 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.