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


PUBCHEM-ZINC06018589

 MMsINC code: MMs03494216
Type: Ionized
Formula: C26H34NO3+
SMILES:   O(C)c1cc(ccc1OC)CC[NH+]1C2C3C(CCCC3)(CC1)c1cc(O)ccc1C2
InChI:   InChI=1/C26H33NO3/c1-29-24-9-6-18(15-25(24)30-2)10-13-27-14-12-26-11-4-3-5-21(26)23(27)16-19-7-8-20(28)17-22(19)26/h6-9,15,17,21,23,28H,3-5,10-14,16H2,1-2H3/p+1/t21-,23+,26+/m0/s1

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)=106.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.562 g/mol  logS: -5.11779  SlogP: 3.29334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844268  Sterimol/B1: 3.66962  Sterimol/B2: 3.70752  Sterimol/B3: 4.41526
  Sterimol/B4: 7.20004  Sterimol/L: 18.1709 
 
 Surface and Volume Properties
  Accessible surface: 698.794  Positive charged surface: 551.435  Negative charged surface: 147.359  Volume: 422.875
  Hydrophobic surface: 622.658  Hydrophilic surface: 76.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03494215
PUBCHEM-ZINC06018589