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


ASINEX-ZINC04512484

 MMsINC code: MMs00346857
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(C)c1ccccc1N1CC(CC1=O)C(OCC(=O)Nc1c(cccc1CC)CC)=O
InChI:   InChI=1/C24H28N2O5/c1-4-16-9-8-10-17(5-2)23(16)25-21(27)15-31-24(29)18-13-22(28)26(14-18)19-11-6-7-12-20(19)30-3/h6-12,18H,4-5,13-15H2,1-3H3,(H,25,27)/t18-/m1/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)=133.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -5.07458  SlogP: 3.35474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353584  Sterimol/B1: 2.44247  Sterimol/B2: 2.76082  Sterimol/B3: 5.12385
  Sterimol/B4: 9.17635  Sterimol/L: 20.9352 
 
 Surface and Volume Properties
  Accessible surface: 748.525  Positive charged surface: 499.557  Negative charged surface: 248.968  Volume: 412.875
  Hydrophobic surface: 601.992  Hydrophilic surface: 146.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.