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


NANOSIN-ZINC04258065

 MMsINC code: MMs02205647
Type: Neutral
Formula: C24H39N3O8
SMILES:   O1CCN(CCOCCOCCN(CCOCC1)C(OC(C)(C)C)=O)Cc1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C24H39N3O8/c1-24(2,3)35-23(28)26-10-14-33-18-16-31-12-8-25(9-13-32-17-19-34-15-11-26)20-21-4-6-22(7-5-21)27(29)30/h4-7H,8-20H2,1-3H3

Download   format file 
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)=268.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.589 g/mol  logS: -3.89099  SlogP: 2.9803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101974  Sterimol/B1: 2.58459  Sterimol/B2: 5.11361  Sterimol/B3: 6.42419
  Sterimol/B4: 6.62032  Sterimol/L: 20.139 
 
 Surface and Volume Properties
  Accessible surface: 771.884  Positive charged surface: 575.524  Negative charged surface: 196.36  Volume: 476
  Hydrophobic surface: 612.062  Hydrophilic surface: 159.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02205648
NANOSIN-ZINC04258065