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


ASINEX-ZINC04892364

MMsINC code: MMs00396344

Type: Neutral
Formula: C22H28N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)Cc1ccccc1C
InChI:   InChI=1/C22H28N2O4/c1-16-7-5-6-8-17(16)15-23-9-11-24(12-10-23)22(25)18-13-19(26-2)21(28-4)20(14-18)27-3/h5-8,13-14H,9-12,15H2,1-4H3

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)=160.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.86471  SlogP: 3.24522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447004  Sterimol/B1: 3.38475  Sterimol/B2: 3.74436  Sterimol/B3: 3.80896
  Sterimol/B4: 7.41349  Sterimol/L: 18.9564 
 
 Surface and Volume Properties
  Accessible surface: 668.534  Positive charged surface: 523.661  Negative charged surface: 144.872  Volume: 384
  Hydrophobic surface: 609.9  Hydrophilic surface: 58.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00396345
ASINEX-ZINC04892364