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


PUBCHEM-ZINC06008420

 MMsINC code: MMs03486807
Type: Neutral
Formula: C23H28N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCCc1[n+](c2c([nH]1)cccc2)CC=C
InChI:   InChI=1/C23H27N3O4/c1-5-13-26-18-10-7-6-9-17(18)25-21(26)11-8-12-24-23(27)16-14-19(28-2)22(30-4)20(15-16)29-3/h5-7,9-10,14-15H,1,8,11-13H2,2-4H3,(H,24,27)/p+1

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)=103.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -4.33066  SlogP: 3.29617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797828  Sterimol/B1: 2.02733  Sterimol/B2: 4.62056  Sterimol/B3: 5.61863
  Sterimol/B4: 8.31549  Sterimol/L: 19.7188 
 
 Surface and Volume Properties
  Accessible surface: 741.294  Positive charged surface: 550.912  Negative charged surface: 190.382  Volume: 406
  Hydrophobic surface: 582.285  Hydrophilic surface: 159.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.