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


CHEMDIV-ZINC03044479

 MMsINC code: MMs00907291
Type: Neutral
Formula: C21H21FN2O2
SMILES:   Fc1ccc(cc1)CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCC1
InChI:   InChI=1/C21H21FN2O2/c22-15-11-9-14(10-12-15)13-24-19(20(25)23-16-5-1-2-6-16)17-7-3-4-8-18(17)21(24)26/h3-4,7-12,16,19H,1-2,5-6,13H2,(H,23,25)/t19-/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)=81.4006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.409 g/mol  logS: -4.73879  SlogP: 3.9435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102747  Sterimol/B1: 2.53295  Sterimol/B2: 3.23492  Sterimol/B3: 5.01558
  Sterimol/B4: 8.95199  Sterimol/L: 15.8268 
 
 Surface and Volume Properties
  Accessible surface: 607.945  Positive charged surface: 360.337  Negative charged surface: 247.607  Volume: 337.75
  Hydrophobic surface: 546.919  Hydrophilic surface: 61.026
 
 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.