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


COMGENEX-ZINC06689434

 MMsINC code: MMs01184558
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1nccn1Cc1ccccc1C)C(C)C
InChI:   InChI=1/C22H24FN3O/c1-16(2)26(22(27)18-9-6-10-20(23)13-18)15-21-24-11-12-25(21)14-19-8-5-4-7-17(19)3/h4-13,16H,14-15H2,1-3H3

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)=299.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -4.71419  SlogP: 4.96252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13072  Sterimol/B1: 2.40138  Sterimol/B2: 4.98699  Sterimol/B3: 5.44101
  Sterimol/B4: 5.57233  Sterimol/L: 16.2647 
 
 Surface and Volume Properties
  Accessible surface: 600.2  Positive charged surface: 357.147  Negative charged surface: 243.054  Volume: 358.25
  Hydrophobic surface: 515.354  Hydrophilic surface: 84.846
 
 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.