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


NCID-ZINC01669272

 MMsINC code: MMs02305403
Type: Neutral
Formula: C19H26N4O4+2
SMILES:   O(C(=O)N(C)C)c1ccc[n+](c1)CCC[n+]1cc(OC(=O)N(C)C)ccc1
InChI:   InChI=1/C19H26N4O4/c1-20(2)18(24)26-16-8-5-10-22(14-16)12-7-13-23-11-6-9-17(15-23)27-19(25)21(3)4/h5-6,8-11,14-15H,7,12-13H2,1-4H3/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)=93.5703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.441 g/mol  logS: -0.76673  SlogP: 2.0055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400195  Sterimol/B1: 3.41411  Sterimol/B2: 3.97498  Sterimol/B3: 5.16441
  Sterimol/B4: 5.87159  Sterimol/L: 21.8044 
 
 Surface and Volume Properties
  Accessible surface: 716.23  Positive charged surface: 606.098  Negative charged surface: 110.132  Volume: 371.125
  Hydrophobic surface: 596.34  Hydrophilic surface: 119.89
 
 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.