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


COMGENEX-ZINC06832965

 MMsINC code: MMs01212261
Type: Neutral
Formula: C22H29F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCC(C)C
InChI:   InChI=1/C22H29F3N2O3/c1-14(2)12-26-19(28)18-13-30-21(9-7-15(3)8-10-21)27(18)20(29)16-5-4-6-17(11-16)22(23,24)25/h4-6,11,14-15,18H,7-10,12-13H2,1-3H3,(H,26,28)/t15-,18-,21+/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)=375.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.479 g/mol  logS: -5.71869  SlogP: 4.5365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679336  Sterimol/B1: 2.42418  Sterimol/B2: 3.24866  Sterimol/B3: 4.42529
  Sterimol/B4: 10.4212  Sterimol/L: 16.3892 
 
 Surface and Volume Properties
  Accessible surface: 656.669  Positive charged surface: 395.432  Negative charged surface: 261.237  Volume: 382.75
  Hydrophobic surface: 441.852  Hydrophilic surface: 214.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.