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


ANALYTICONDISCOVERY-ZINC04260860

 MMsINC code: MMs00034839
Type: Neutral
Formula: C23H24N4O6
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(n2nnc(c2)COC)C1
InChI:   InChI=1/C23H24N4O6/c1-29-12-16-11-27(26-25-16)19-13-30-22-20(14-31-21(19)22)33-23(28)24-15-7-9-18(10-8-15)32-17-5-3-2-4-6-17/h2-11,19-22H,12-14H2,1H3,(H,24,28)/t19-,20+,21+,22+/m0/s1

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)=124.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.467 g/mol  logS: -3.94323  SlogP: 3.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258287  Sterimol/B1: 2.38044  Sterimol/B2: 3.46781  Sterimol/B3: 4.09669
  Sterimol/B4: 7.37967  Sterimol/L: 24.4768 
 
 Surface and Volume Properties
  Accessible surface: 772.726  Positive charged surface: 521.191  Negative charged surface: 251.535  Volume: 411.625
  Hydrophobic surface: 618.292  Hydrophilic surface: 154.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.