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


CHEMBLOCK-ZINC04786519

 MMsINC code: MMs00580352
Type: Neutral
Formula: C22H27NO4
SMILES:   O1CCOc2c(C3NC(CC(O)C3C)c3c(OCC1)cccc3)cccc2
InChI:   InChI=1/C22H27NO4/c1-15-19(24)14-18-16-6-2-4-8-20(16)26-12-10-25-11-13-27-21-9-5-3-7-17(21)22(15)23-18/h2-9,15,18-19,22-24H,10-14H2,1H3/t15-,18+,19-,22+/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)=137.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -3.83713  SlogP: 3.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200564  Sterimol/B1: 2.66602  Sterimol/B2: 5.212  Sterimol/B3: 6.32706
  Sterimol/B4: 7.18556  Sterimol/L: 12.6838 
 
 Surface and Volume Properties
  Accessible surface: 560.574  Positive charged surface: 389.976  Negative charged surface: 170.598  Volume: 357
  Hydrophobic surface: 482.683  Hydrophilic surface: 77.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00580353
CHEMBLOCK-ZINC04786519