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


PUBCHEM-ZINC05867527

 MMsINC code: MMs03424076
Type: Neutral
Formula: C24H32N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(C)c1[n+](c2c([nH]1)cccc2)CCCCC
InChI:   InChI=1/C24H31N3O4/c1-6-7-10-13-27-19-12-9-8-11-18(19)26-23(27)16(2)25-24(28)17-14-20(29-3)22(31-5)21(15-17)30-4/h8-9,11-12,14-16H,6-7,10,13H2,1-5H3,(H,25,28)/p+1/t16-/m1/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)=125.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -5.45782  SlogP: 4.5243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627257  Sterimol/B1: 2.28979  Sterimol/B2: 2.61614  Sterimol/B3: 5.30392
  Sterimol/B4: 11.1213  Sterimol/L: 19.0531 
 
 Surface and Volume Properties
  Accessible surface: 756.182  Positive charged surface: 574.413  Negative charged surface: 181.769  Volume: 426.125
  Hydrophobic surface: 629.662  Hydrophilic surface: 126.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.