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


PUBCHEM-ZINC05555087

 MMsINC code: MMs03305695
Type: Neutral
Formula: C21H31N3O5
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)N1CCN(CC1)CC(=O)NCCC
InChI:   InChI=1/C21H31N3O5/c1-5-8-22-19(25)15-23-9-11-24(12-10-23)20(26)7-6-16-13-17(27-2)21(29-4)18(14-16)28-3/h6-7,13-14H,5,8-12,15H2,1-4H3,(H,22,25)/b7-6+

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)=139.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.495 g/mol  logS: -2.83026  SlogP: 1.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191785  Sterimol/B1: 3.03614  Sterimol/B2: 3.05932  Sterimol/B3: 3.61912
  Sterimol/B4: 8.58906  Sterimol/L: 21.9006 
 
 Surface and Volume Properties
  Accessible surface: 746.156  Positive charged surface: 610.454  Negative charged surface: 135.702  Volume: 401.625
  Hydrophobic surface: 624.337  Hydrophilic surface: 121.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03305696
PUBCHEM-ZINC05555087