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


CHEMDIV-ZINC02261888

 MMsINC code: MMs00872594
Type: Neutral
Formula: C22H22N2O6
SMILES:   O1CCCC1CN1C(=O)c2c(ccc(c2)C(=O)Nc2cc(OC)ccc2OC)C1=O
InChI:   InChI=1/C22H22N2O6/c1-28-14-6-8-19(29-2)18(11-14)23-20(25)13-5-7-16-17(10-13)22(27)24(21(16)26)12-15-4-3-9-30-15/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,25)/t15-/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)=108.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.7005  SlogP: 2.7311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264334  Sterimol/B1: 2.55886  Sterimol/B2: 3.58793  Sterimol/B3: 3.83111
  Sterimol/B4: 8.99341  Sterimol/L: 20.4297 
 
 Surface and Volume Properties
  Accessible surface: 688.396  Positive charged surface: 495.397  Negative charged surface: 193  Volume: 376.375
  Hydrophobic surface: 560.578  Hydrophilic surface: 127.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.