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


ASINEX-ZINC04614418

 MMsINC code: MMs00356308
Type: Ionized
Formula: C21H26FN2O4+
SMILES:   Fc1cc(ccc1)C[NH+]1CCN(CC1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H25FN2O4/c1-26-18-12-16(13-19(27-2)20(18)28-3)21(25)24-9-7-23(8-10-24)14-15-5-4-6-17(22)11-15/h4-6,11-13H,7-10,14H2,1-3H3/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)=117.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.447 g/mol  logS: -3.66138  SlogP: 1.6588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201743  Sterimol/B1: 2.01093  Sterimol/B2: 2.97879  Sterimol/B3: 6.91043
  Sterimol/B4: 8.22727  Sterimol/L: 15.5045 
 
 Surface and Volume Properties
  Accessible surface: 675.93  Positive charged surface: 521.922  Negative charged surface: 154.007  Volume: 377
  Hydrophobic surface: 606.333  Hydrophilic surface: 69.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00356307
ASINEX-ZINC04614418