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


ENAMINE-ZINC05271248

 MMsINC code: MMs01606732
Type: Neutral
Formula: C18H17FN3O3+
SMILES:   Fc1ccc(cc1)CNC(=O)COC(=O)c1[nH+]c2n(c1)C=CC(=C2)C
InChI:   InChI=1/C18H16FN3O3/c1-12-6-7-22-10-15(21-16(22)8-12)18(24)25-11-17(23)20-9-13-2-4-14(19)5-3-13/h2-8,10H,9,11H2,1H3,(H,20,23)/p+1

Download   format file 
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)=45.0067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.35 g/mol  logS: -3.69183  SlogP: 2.0685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237227  Sterimol/B1: 2.45964  Sterimol/B2: 3.64346  Sterimol/B3: 3.64656
  Sterimol/B4: 7.01665  Sterimol/L: 20.3281 
 
 Surface and Volume Properties
  Accessible surface: 630.252  Positive charged surface: 407.383  Negative charged surface: 222.87  Volume: 313.625
  Hydrophobic surface: 451.646  Hydrophilic surface: 178.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01606733
ENAMINE-ZINC05271248