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


CHEMDIV-ZINC04103801

 MMsINC code: MMs00926601
Type: Neutral
Formula: C26H30N2O6
SMILES:   O1CCOC12CCN(CC2)C(=O)C1CC(=O)N(C1c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C26H30N2O6/c1-31-20-7-3-18(4-8-20)24-22(17-23(29)28(24)19-5-9-21(32-2)10-6-19)25(30)27-13-11-26(12-14-27)33-15-16-34-26/h3-10,22,24H,11-17H2,1-2H3/t22-,24-/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)=136.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.534 g/mol  logS: -4.24592  SlogP: 3.259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830263  Sterimol/B1: 2.42673  Sterimol/B2: 3.89344  Sterimol/B3: 3.98082
  Sterimol/B4: 10.4896  Sterimol/L: 18.6083 
 
 Surface and Volume Properties
  Accessible surface: 690.777  Positive charged surface: 533.022  Negative charged surface: 157.755  Volume: 437.375
  Hydrophobic surface: 610.133  Hydrophilic surface: 80.644
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.