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


PEAKDALE-ZINC01739102

 MMsINC code: MMs02614582
Type: Neutral
Formula: C22H24FN5O
SMILES:   Fc1ccccc1-c1nc(nc(NCCCN2CCOCC2)c1)-c1cccnc1
InChI:   InChI=1/C22H24FN5O/c23-19-7-2-1-6-18(19)20-15-21(25-9-4-10-28-11-13-29-14-12-28)27-22(26-20)17-5-3-8-24-16-17/h1-3,5-8,15-16H,4,9-14H2,(H,25,26,27)

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)=78.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.466 g/mol  logS: -4.90428  SlogP: 3.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017558  Sterimol/B1: 2.79586  Sterimol/B2: 3.12429  Sterimol/B3: 3.14762
  Sterimol/B4: 11.9412  Sterimol/L: 18.2414 
 
 Surface and Volume Properties
  Accessible surface: 688.16  Positive charged surface: 495.835  Negative charged surface: 181.253  Volume: 381.625
  Hydrophobic surface: 600.332  Hydrophilic surface: 87.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02614583
PEAKDALE-ZINC01739102