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


ENAMINE-ZINC06087888

 MMsINC code: MMs01656097
Type: Neutral
Formula: C21H22ClFN2O2
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H22ClFN2O2/c1-11-17(19(25-27-11)18-15(22)3-2-4-16(18)23)20(26)24-21-8-12-5-13(9-21)7-14(6-12)10-21/h2-4,12-14H,5-10H2,1H3,(H,24,26)/t12-,13+,14-,21-

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)=84.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.87 g/mol  logS: -6.74168  SlogP: 5.14112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157354  Sterimol/B1: 2.29837  Sterimol/B2: 3.77041  Sterimol/B3: 4.4302
  Sterimol/B4: 10.1447  Sterimol/L: 13.6487 
 
 Surface and Volume Properties
  Accessible surface: 582.534  Positive charged surface: 344.319  Negative charged surface: 238.215  Volume: 348.625
  Hydrophobic surface: 541.063  Hydrophilic surface: 41.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.