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


COMGENEX-ZINC06690269

 MMsINC code: MMs01185568
Type: Neutral
Formula: C24H25F2N3O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)c1ccc(F)cc1)C1CCCCC1
InChI:   InChI=1/C24H25F2N3O/c25-20-11-9-19(10-12-20)24(30)29(22-7-2-1-3-8-22)17-23-27-13-14-28(23)16-18-5-4-6-21(26)15-18/h4-6,9-15,22H,1-3,7-8,16-17H2

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)=577.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.48 g/mol  logS: -5.35197  SlogP: 5.7175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110747  Sterimol/B1: 2.85259  Sterimol/B2: 4.63282  Sterimol/B3: 5.27546
  Sterimol/B4: 6.75356  Sterimol/L: 16.1597 
 
 Surface and Volume Properties
  Accessible surface: 629.994  Positive charged surface: 386.443  Negative charged surface: 243.55  Volume: 379.25
  Hydrophobic surface: 577.978  Hydrophilic surface: 52.016
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.