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


ANALYTICONDISCOVERY-ZINC05433927

 MMsINC code: MMs00037814
Type: Neutral
Formula: C22H20N4O6
SMILES:   o1cccc1-c1nc(ncc1)NC1C2OCC(NC(=O)c3cc4OCOc4cc3)C2OC1
InChI:   InChI=1/C22H20N4O6/c27-21(12-3-4-17-18(8-12)32-11-31-17)24-14-9-29-20-15(10-30-19(14)20)26-22-23-6-5-13(25-22)16-2-1-7-28-16/h1-8,14-15,19-20H,9-11H2,(H,24,27)(H,23,25,26)/t14-,15-,19+,20+/m0/s1

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)=93.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.424 g/mol  logS: -5.1271  SlogP: 1.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183091  Sterimol/B1: 2.5479  Sterimol/B2: 3.48138  Sterimol/B3: 3.79703
  Sterimol/B4: 7.88613  Sterimol/L: 23.9431 
 
 Surface and Volume Properties
  Accessible surface: 716.52  Positive charged surface: 479.557  Negative charged surface: 236.963  Volume: 385.375
  Hydrophobic surface: 542.955  Hydrophilic surface: 173.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.