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


PUBCHEM-ZINC05594187

 MMsINC code: MMs03317639
Type: Neutral
Formula: C23H24N2O5
SMILES:   OC(C(O)C(O)\C=N\c1ccc(cc1)\C=C\c1c2c(ncc1)cccc2)C(O)CO
InChI:   InChI=1/C23H24N2O5/c26-14-21(28)23(30)22(29)20(27)13-25-17-9-6-15(7-10-17)5-8-16-11-12-24-19-4-2-1-3-18(16)19/h1-13,20-23,26-30H,14H2/b8-5+,25-13+/t20-,21+,22-,23+/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)=155.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -3.99174  SlogP: 1.5434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135733  Sterimol/B1: 2.42557  Sterimol/B2: 2.88017  Sterimol/B3: 3.44023
  Sterimol/B4: 8.75922  Sterimol/L: 22.2466 
 
 Surface and Volume Properties
  Accessible surface: 707.421  Positive charged surface: 435.104  Negative charged surface: 266.781  Volume: 392
  Hydrophobic surface: 492.842  Hydrophilic surface: 214.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.