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


PUBCHEM-ZINC04382627

 MMsINC code: MMs03118223
Type: Neutral
Formula: C20H22FN3O
SMILES:   Fc1ccccc1C(CC(=O)NCCC)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C20H22FN3O/c1-3-10-22-19(25)12-16(15-8-4-5-9-17(15)21)18-13-23-20-14(2)7-6-11-24(18)20/h4-9,11,13,16H,3,10,12H2,1-2H3,(H,22,25)/t16-/m1/s1

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)=54.7843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.414 g/mol  logS: -3.34153  SlogP: 3.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110635  Sterimol/B1: 2.91049  Sterimol/B2: 4.25176  Sterimol/B3: 4.57111
  Sterimol/B4: 7.84602  Sterimol/L: 17.6848 
 
 Surface and Volume Properties
  Accessible surface: 609.24  Positive charged surface: 393.812  Negative charged surface: 215.428  Volume: 335.25
  Hydrophobic surface: 538.572  Hydrophilic surface: 70.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.