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


CHEMDIV-ZINC02374616

 MMsINC code: MMs00874714
Type: Neutral
Formula: C21H22FNO
SMILES:   Fc1ccc(cc1)CNCCC(Cc1ccccc1)c1occc1
InChI:   InChI=1/C21H22FNO/c22-20-10-8-18(9-11-20)16-23-13-12-19(21-7-4-14-24-21)15-17-5-2-1-3-6-17/h1-11,14,19,23H,12-13,15-16H2/t19-/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)=52.2628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.411 g/mol  logS: -4.907  SlogP: 5.19127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512004  Sterimol/B1: 3.35734  Sterimol/B2: 3.51703  Sterimol/B3: 3.91781
  Sterimol/B4: 6.4802  Sterimol/L: 18.9255 
 
 Surface and Volume Properties
  Accessible surface: 614.491  Positive charged surface: 361.755  Negative charged surface: 252.737  Volume: 331.875
  Hydrophobic surface: 587.975  Hydrophilic surface: 26.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00874715
CHEMDIV-ZINC02374616