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


ASINEX-ZINC04231164

 MMsINC code: MMs00320663
Type: Neutral
Formula: C22H22N2O5
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(Cc1ccc(OC)cc1)C(=O)CC
InChI:   InChI=1/C22H22N2O5/c1-3-21(25)24(11-14-4-6-17(27-2)7-5-14)12-16-8-15-9-19-20(29-13-28-19)10-18(15)23-22(16)26/h4-10H,3,11-13H2,1-2H3,(H,23,26)

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)=85.1237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.27387  SlogP: 3.4646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407339  Sterimol/B1: 2.21717  Sterimol/B2: 2.92882  Sterimol/B3: 3.92398
  Sterimol/B4: 9.47418  Sterimol/L: 19.6159 
 
 Surface and Volume Properties
  Accessible surface: 646.234  Positive charged surface: 449.839  Negative charged surface: 196.395  Volume: 365.875
  Hydrophobic surface: 486.025  Hydrophilic surface: 160.209
 
 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.