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


CHEMBLOCK-ZINC04452428

 MMsINC code: MMs00551521
Type: Neutral
Formula: C20H21F2NO2
SMILES:   Fc1ccc(cc1)C1(O)CCN(CC1C(=O)c1ccc(F)cc1)CC
InChI:   InChI=1/C20H21F2NO2/c1-2-23-12-11-20(25,15-5-9-17(22)10-6-15)18(13-23)19(24)14-3-7-16(21)8-4-14/h3-10,18,25H,2,11-13H2,1H3/t18-,20+/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)=82.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.389 g/mol  logS: -4.1773  SlogP: 3.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170936  Sterimol/B1: 3.05721  Sterimol/B2: 4.53709  Sterimol/B3: 4.83498
  Sterimol/B4: 8.03036  Sterimol/L: 13.3444 
 
 Surface and Volume Properties
  Accessible surface: 566.472  Positive charged surface: 331.508  Negative charged surface: 234.964  Volume: 323.375
  Hydrophobic surface: 503.366  Hydrophilic surface: 63.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00551522
CHEMBLOCK-ZINC04452428