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


COMGENEX-ZINC06690140

 MMsINC code: MMs01185410
Type: Neutral
Formula: C23H26FN3O2
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1cc(ccc1C)C)CCOC
InChI:   InChI=1/C23H26FN3O2/c1-17-8-9-18(2)19(14-17)15-26-11-10-25-22(26)16-27(12-13-29-3)23(28)20-6-4-5-7-21(20)24/h4-11,14H,12-13,15-16H2,1-3H3

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)=137.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.478 g/mol  logS: -4.67633  SlogP: 4.50894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219928  Sterimol/B1: 2.54604  Sterimol/B2: 3.41241  Sterimol/B3: 8.05525
  Sterimol/B4: 8.4447  Sterimol/L: 15.9943 
 
 Surface and Volume Properties
  Accessible surface: 658.056  Positive charged surface: 442.585  Negative charged surface: 215.471  Volume: 390
  Hydrophobic surface: 609.864  Hydrophilic surface: 48.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.