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


NCID-ZINC05179273

 MMsINC code: MMs02445686
Type: Ionized
Formula: C28H36N4O6+2
SMILES:   O1C=2C(=Nc3c1c(ccc3C(OCC[NH+]1CCCC1)=O)C)C(C(OCC[NH+]1CCCC1)
=O)=C(N)C(=O)C=2C
InChI:   InChI=1/C28H34N4O6/c1-17-7-8-19(27(34)36-15-13-31-9-3-4-10-31)22-25(17)38-26-18(2)24(33)21(29)20(23(26)30-22)28(35)37-16-14-32-11-5-6-12-32/h7-8H,3-6,9-16,29H2,1-2H3/p+2

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)=102.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.618 g/mol  logS: -5.50291  SlogP: -0.41318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.285104  Sterimol/B1: 2.28569  Sterimol/B2: 2.30867  Sterimol/B3: 8.54342
  Sterimol/B4: 10.99  Sterimol/L: 16.912 
 
 Surface and Volume Properties
  Accessible surface: 799.21  Positive charged surface: 624.877  Negative charged surface: 174.333  Volume: 500.5
  Hydrophobic surface: 630.907  Hydrophilic surface: 168.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs02445685
NCID-ZINC05179273