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


AURORAFEINCHEMIE-ZINC05244242

MMsINC code: MMs00473072

Type: Ionized
Formula: C19H23FN3O5-
SMILES:   Fc1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NC(C(=O)[O-])C)cc1
InChI:   InChI=1/C19H24FN3O5/c1-10(2)16(18(26)21-11(3)19(27)28)22-17(25)12-8-15(24)23(9-12)14-6-4-13(20)5-7-14/h4-7,10-12,16H,8-9H2,1-3H3,(H,21,26)(H,22,25)(H,27,28)/p-1/t11-,12-,16-/m0/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)=55.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.407 g/mol  logS: -3.22259  SlogP: -0.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691789  Sterimol/B1: 2.42661  Sterimol/B2: 2.64586  Sterimol/B3: 5.56083
  Sterimol/B4: 7.18566  Sterimol/L: 20.4515 
 
 Surface and Volume Properties
  Accessible surface: 649.288  Positive charged surface: 365.713  Negative charged surface: 283.575  Volume: 360
  Hydrophobic surface: 416.209  Hydrophilic surface: 233.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00473071
AURORAFEINCHEMIE-ZINC05244242