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


COMGENEX-ZINC06776553

 MMsINC code: MMs01208800
Type: Neutral
Formula: C22H27FN2O3
SMILES:   Fc1ccccc1Cn1c(C(=O)N2CC(CCC2)C(OCC)=O)c(cc1C)C
InChI:   InChI=1/C22H27FN2O3/c1-4-28-22(27)18-9-7-11-24(13-18)21(26)20-15(2)12-16(3)25(20)14-17-8-5-6-10-19(17)23/h5-6,8,10,12,18H,4,7,9,11,13-14H2,1-3H3/t18-/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)=57.3147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.467 g/mol  logS: -3.49615  SlogP: 3.97404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12491  Sterimol/B1: 3.98287  Sterimol/B2: 4.02206  Sterimol/B3: 5.10738
  Sterimol/B4: 7.00583  Sterimol/L: 16.7856 
 
 Surface and Volume Properties
  Accessible surface: 652.502  Positive charged surface: 432.414  Negative charged surface: 220.088  Volume: 382.125
  Hydrophobic surface: 572.156  Hydrophilic surface: 80.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.