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


CHEMDIV-ZINC00221319

 MMsINC code: MMs00843603
Type: Neutral
Formula: C17H24FN3O2
SMILES:   Fc1ccc(cc1)CN1CCN(CC(=O)NCCC(C)C)C1=O
InChI:   InChI=1/C17H24FN3O2/c1-13(2)7-8-19-16(22)12-21-10-9-20(17(21)23)11-14-3-5-15(18)6-4-14/h3-6,13H,7-12H2,1-2H3,(H,19,22)

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)=39.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.396 g/mol  logS: -3.33606  SlogP: 2.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499393  Sterimol/B1: 2.34699  Sterimol/B2: 3.76263  Sterimol/B3: 5.07907
  Sterimol/B4: 5.29504  Sterimol/L: 19.4697 
 
 Surface and Volume Properties
  Accessible surface: 610.442  Positive charged surface: 430.886  Negative charged surface: 179.556  Volume: 319.375
  Hydrophobic surface: 483.61  Hydrophilic surface: 126.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.