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


NCID-ZINC05940678

MMsINC code: MMs02512269

Type: Neutral
Formula: C28H39N5O5
SMILES:   O1C(COC(=O)CCCCCCCCCCCc2ccccc2)C(N=[N+]=[N-])CC1N1C=C(C)C(=O
)NC1=O
InChI:   InChI=1/C28H39N5O5/c1-21-19-33(28(36)30-27(21)35)25-18-23(31-32-29)24(38-25)20-37-26(34)17-13-8-6-4-2-3-5-7-10-14-22-15-11-9-12-16-22/h9,11-12,15-16,19,23-25H,2-8,10,13-14,17-18,20H2,1H3,(H,30,35,36)/t23-,24-,25+/m0/s1

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)=55.8754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.65 g/mol  logS: -7.62055  SlogP: 5.92277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0131525  Sterimol/B1: 2.50649  Sterimol/B2: 2.95518  Sterimol/B3: 4.61871
  Sterimol/B4: 10.7794  Sterimol/L: 29.4999 
 
 Surface and Volume Properties
  Accessible surface: 945.963  Positive charged surface: 625.873  Negative charged surface: 320.09  Volume: 517.25
  Hydrophobic surface: 705.021  Hydrophilic surface: 240.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.