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


PEAKDALE-ZINC01738884

 MMsINC code: MMs02614528
Type: Neutral
Formula: C22H24FN5O
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCCN2CCOCC2)c1)-c1cccnc1
InChI:   InChI=1/C22H24FN5O/c23-19-6-4-17(5-7-19)20-15-21(25-9-2-10-28-11-13-29-14-12-28)27-22(26-20)18-3-1-8-24-16-18/h1,3-8,15-16H,2,9-14H2,(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)=75.7402 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: 0.0175868  Sterimol/B1: 2.53027  Sterimol/B2: 2.87595  Sterimol/B3: 3.39529
  Sterimol/B4: 12.4736  Sterimol/L: 18.2242 
 
 Surface and Volume Properties
  Accessible surface: 696.851  Positive charged surface: 488.97  Negative charged surface: 196.81  Volume: 379.875
  Hydrophobic surface: 607.402  Hydrophilic surface: 89.449
 
 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


MMs02614529
PEAKDALE-ZINC01738884