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


PUBCHEM-ZINC05818689

 MMsINC code: MMs03397844
Type: Neutral
Formula: C16H20FN3O
SMILES:   Fc1ccc(cc1)C(O)CN1CCc2n(C)c(nc2C1)C
InChI:   InChI=1/C16H20FN3O/c1-11-18-14-9-20(8-7-15(14)19(11)2)10-16(21)12-3-5-13(17)6-4-12/h3-6,16,21H,7-10H2,1-2H3/t16-/m1/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)=81.4036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.354 g/mol  logS: -2.0969  SlogP: 2.68039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445593  Sterimol/B1: 2.38028  Sterimol/B2: 3.39061  Sterimol/B3: 3.81036
  Sterimol/B4: 6.03488  Sterimol/L: 16.7155 
 
 Surface and Volume Properties
  Accessible surface: 536.487  Positive charged surface: 368.504  Negative charged surface: 167.982  Volume: 282.125
  Hydrophobic surface: 468.676  Hydrophilic surface: 67.811
 
 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


MMs03397845
PUBCHEM-ZINC05818689