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


PUBCHEM-ZINC03872328

 MMsINC code: MMs03081169
Type: Neutral
Formula: C22H32N4O4+2
SMILES:   O(C(=O)N(CCCCCCN(C(Oc1ccc[n+](c1)C)=O)C)C)c1ccc[n+](c1)C
InChI:   InChI=1/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+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)=86.7915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -1.37204  SlogP: 3.1758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307459  Sterimol/B1: 2.12696  Sterimol/B2: 3.05306  Sterimol/B3: 5.39098
  Sterimol/B4: 7.63553  Sterimol/L: 24.2038 
 
 Surface and Volume Properties
  Accessible surface: 809.404  Positive charged surface: 691.472  Negative charged surface: 117.932  Volume: 422.375
  Hydrophobic surface: 647.366  Hydrophilic surface: 162.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.