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


ENAMINE-ZINC03332639

MMsINC code: MMs01377724

Type: Neutral
Formula: C16H22FN3O2
SMILES:   Fc1cc(NC(=O)CN(C(C(=O)N2CCCC2)C)C)ccc1
InChI:   InChI=1/C16H22FN3O2/c1-12(16(22)20-8-3-4-9-20)19(2)11-15(21)18-14-7-5-6-13(17)10-14/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,18,21)/t12-/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)=103.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.369 g/mol  logS: -2.72601  SlogP: 1.7069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478149  Sterimol/B1: 2.26195  Sterimol/B2: 2.35188  Sterimol/B3: 4.88575
  Sterimol/B4: 5.16403  Sterimol/L: 18.0766 
 
 Surface and Volume Properties
  Accessible surface: 561.556  Positive charged surface: 387.133  Negative charged surface: 174.423  Volume: 298.125
  Hydrophobic surface: 484.146  Hydrophilic surface: 77.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.