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


PUBCHEM-ZINC00967786

 MMsINC code: MMs02746074
Type: Neutral
Formula: C22H22N2O6
SMILES:   Oc1cc2c(nc3c(CN4C3=CC(C(O)(CC)C(O)=O)=C(CO)C4=O)c2CC)cc1
InChI:   InChI=1/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/t22-/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)=180.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.28102  SlogP: 1.98047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567689  Sterimol/B1: 2.36948  Sterimol/B2: 3.16825  Sterimol/B3: 4.82471
  Sterimol/B4: 8.11204  Sterimol/L: 16.7905 
 
 Surface and Volume Properties
  Accessible surface: 625.371  Positive charged surface: 410.231  Negative charged surface: 210.942  Volume: 366.25
  Hydrophobic surface: 340.577  Hydrophilic surface: 284.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02746075
PUBCHEM-ZINC00967786