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


CHEMDIV-ZINC03907617

 MMsINC code: MMs00919685
Type: Neutral
Formula: C17H22FN3O2
SMILES:   Fc1ccc(cc1)-c1onc(c1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C17H22FN3O2/c1-3-21(4-2)11-5-10-19-17(22)15-12-16(23-20-15)13-6-8-14(18)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(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)=57.0258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.38 g/mol  logS: -3.77452  SlogP: 2.9424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213039  Sterimol/B1: 2.25499  Sterimol/B2: 2.39037  Sterimol/B3: 4.65814
  Sterimol/B4: 6.17948  Sterimol/L: 20.1408 
 
 Surface and Volume Properties
  Accessible surface: 610.115  Positive charged surface: 382.8  Negative charged surface: 227.316  Volume: 313.25
  Hydrophobic surface: 481.326  Hydrophilic surface: 128.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00919686
CHEMDIV-ZINC03907617