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


PUBCHEM-ZINC05849395

 MMsINC code: MMs03415843
Type: Neutral
Formula: C23H28N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCc1[n+](c2c([nH]1)cccc2)CC(C)=C
InChI:   InChI=1/C23H27N3O4/c1-15(2)14-26-18-9-7-6-8-17(18)25-21(26)10-11-24-23(27)16-12-19(28-3)22(30-5)20(13-16)29-4/h6-9,12-13H,1,10-11,14H2,2-5H3,(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)=109.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -4.14584  SlogP: 3.29617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622199  Sterimol/B1: 2.53886  Sterimol/B2: 2.81506  Sterimol/B3: 5.38696
  Sterimol/B4: 7.95241  Sterimol/L: 19.7709 
 
 Surface and Volume Properties
  Accessible surface: 736.538  Positive charged surface: 544.211  Negative charged surface: 192.327  Volume: 406.875
  Hydrophobic surface: 590.751  Hydrophilic surface: 145.787
 
 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.