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


PUBCHEM-ZINC05986132

 MMsINC code: MMs03478288
Type: Tautomer
Formula: C22H22N2O6
SMILES:   O=C1C(C(=O)c2ccncc2)C(N(CCCOC)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H22N2O6/c1-29-13-3-12-24-18(14-4-6-16(7-5-14)22(28)30-2)17(20(26)21(24)27)19(25)15-8-10-23-11-9-15/h4-11,17-18H,3,12-13H2,1-2H3/t17-,18-/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)=92.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -3.22894  SlogP: 1.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151071  Sterimol/B1: 3.31616  Sterimol/B2: 5.66342  Sterimol/B3: 6.02333
  Sterimol/B4: 6.81404  Sterimol/L: 16.5633 
 
 Surface and Volume Properties
  Accessible surface: 661.147  Positive charged surface: 479.011  Negative charged surface: 182.135  Volume: 378
  Hydrophobic surface: 497.59  Hydrophilic surface: 163.557
 
 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:


MMs03478286
PUBCHEM-ZINC05986132