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


PUBCHEM-ZINC06624920

 MMsINC code: MMs03827247
Type: Ionized
Formula: C20H25N2O4+
SMILES:   O(C)c1ccc(OC)cc1C([NH+]1CCCCC1C(O)=O)c1ccncc1
InChI:   InChI=1/C20H24N2O4/c1-25-15-6-7-18(26-2)16(13-15)19(14-8-10-21-11-9-14)22-12-4-3-5-17(22)20(23)24/h6-11,13,17,19H,3-5,12H2,1-2H3,(H,23,24)/p+1/t17-,19+/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)=74.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.43 g/mol  logS: -2.59245  SlogP: 1.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376767  Sterimol/B1: 2.39229  Sterimol/B2: 5.16484  Sterimol/B3: 6.59108
  Sterimol/B4: 7.57198  Sterimol/L: 13.7126 
 
 Surface and Volume Properties
  Accessible surface: 592.951  Positive charged surface: 477.509  Negative charged surface: 115.442  Volume: 352.125
  Hydrophobic surface: 503.551  Hydrophilic surface: 89.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs03827246
PUBCHEM-ZINC06624920