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


CHEMBRIDGE-ZINC04897936

 MMsINC code: MMs00809538
Type: Neutral
Formula: C21H22FNO
SMILES:   Fc1ccc(cc1)C(CCNC(C)c1ccccc1)c1occc1
InChI:   InChI=1/C21H22FNO/c1-16(17-6-3-2-4-7-17)23-14-13-20(21-8-5-15-24-21)18-9-11-19(22)12-10-18/h2-12,15-16,20,23H,13-14H2,1H3/t16-,20+/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)=60.7302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.411 g/mol  logS: -5.17274  SlogP: 5.387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134834  Sterimol/B1: 2.10466  Sterimol/B2: 3.97849  Sterimol/B3: 6.47527
  Sterimol/B4: 6.58677  Sterimol/L: 16.6071 
 
 Surface and Volume Properties
  Accessible surface: 616.438  Positive charged surface: 341.798  Negative charged surface: 274.64  Volume: 331.25
  Hydrophobic surface: 585.391  Hydrophilic surface: 31.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00809539
CHEMBRIDGE-ZINC04897936