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


ASINEX-ZINC00819992

 MMsINC code: MMs00180646
Type: Neutral
Formula: C23H32NO4+
SMILES:   O(C)c1cc(ccc1OC)CC1[N+](CCc2c1cc(OC)c(OC)c2)(CC)C
InChI:   InChI=1/C23H32NO4/c1-7-24(2)11-10-17-14-22(27-5)23(28-6)15-18(17)19(24)12-16-8-9-20(25-3)21(13-16)26-4/h8-9,13-15,19H,7,10-12H2,1-6H3/q+1/t19-,24+/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)=186.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.512 g/mol  logS: -3.66792  SlogP: 4.12284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202642  Sterimol/B1: 2.54249  Sterimol/B2: 3.586  Sterimol/B3: 5.37418
  Sterimol/B4: 11.5392  Sterimol/L: 14.2221 
 
 Surface and Volume Properties
  Accessible surface: 607.999  Positive charged surface: 507.176  Negative charged surface: 100.823  Volume: 389.5
  Hydrophobic surface: 533.66  Hydrophilic surface: 74.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.