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


NCID-ZINC01666041

MMsINC code: MMs02302181

Type: Ionized
Formula: C28H44N2O2+2
SMILES:   Oc1ccc(cc1C[NH+](CC)CC)/C(=C(/CC)\c1cc(C[NH+](CC)CC)c(O)cc1)
/CC
InChI:   InChI=1/C28H42N2O2/c1-7-25(21-13-15-27(31)23(17-21)19-29(9-3)10-4)26(8-2)22-14-16-28(32)24(18-22)20-30(11-5)12-6/h13-18,31-32H,7-12,19-20H2,1-6H3/p+2/b26-25+

Download   format file 
Drug Similarity  |  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)=56.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.672 g/mol  logS: -6.22936  SlogP: 4.2108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108673  Sterimol/B1: 2.19967  Sterimol/B2: 3.90683  Sterimol/B3: 7.02615
  Sterimol/B4: 8.05997  Sterimol/L: 18.0177 
 
 Surface and Volume Properties
  Accessible surface: 777.165  Positive charged surface: 590.034  Negative charged surface: 187.131  Volume: 495.875
  Hydrophobic surface: 579.875  Hydrophilic surface: 197.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs02302180
NCID-ZINC01666041