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


ASINEX-ZINC04813381

 MMsINC code: MMs00372314
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(C)c1cc(ccc1OC)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C24H28N2O5/c1-25(2)13-8-14-26-21(17-11-12-18(30-3)19(15-17)31-4)20(23(28)24(26)29)22(27)16-9-6-5-7-10-16/h5-7,9-12,15,20-21H,8,13-14H2,1-4H3/t20-,21+/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)=122.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -3.96136  SlogP: 2.7025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139826  Sterimol/B1: 3.98282  Sterimol/B2: 4.44135  Sterimol/B3: 4.62815
  Sterimol/B4: 8.01952  Sterimol/L: 17.9249 
 
 Surface and Volume Properties
  Accessible surface: 688.299  Positive charged surface: 493.901  Negative charged surface: 194.398  Volume: 411.75
  Hydrophobic surface: 566.085  Hydrophilic surface: 122.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00372313
ASINEX-ZINC04813381