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


COMGENEX-ZINC06723538

 MMsINC code: MMs01194253
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1c(cc(cc1C)C)C)C
InChI:   InChI=1/C22H24FN3O/c1-15-11-16(2)20(17(3)12-15)13-26-10-9-24-21(26)14-25(4)22(27)18-5-7-19(23)8-6-18/h5-12H,13-14H2,1-4H3

Download   format file 
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)=132.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -5.00761  SlogP: 4.80076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889893  Sterimol/B1: 3.45994  Sterimol/B2: 4.31553  Sterimol/B3: 4.33784
  Sterimol/B4: 6.87498  Sterimol/L: 16.8726 
 
 Surface and Volume Properties
  Accessible surface: 607.376  Positive charged surface: 393.745  Negative charged surface: 213.631  Volume: 362
  Hydrophobic surface: 560.751  Hydrophilic surface: 46.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.