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


CHEMBLOCK-ZINC04789147

 MMsINC code: MMs00580642
Type: Neutral
Formula: C21H21F2N5O
SMILES:   Fc1ccccc1Nc1nc(nc(Oc2ccc(F)cc2)n1)N1CCCCC1C
InChI:   InChI=1/C21H21F2N5O/c1-14-6-4-5-13-28(14)20-25-19(24-18-8-3-2-7-17(18)23)26-21(27-20)29-16-11-9-15(22)10-12-16/h2-3,7-12,14H,4-6,13H2,1H3,(H,24,25,26,27)/t14-/m1/s1

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)=83.0748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.429 g/mol  logS: -7.25718  SlogP: 5.0645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110765  Sterimol/B1: 2.26072  Sterimol/B2: 3.78985  Sterimol/B3: 6.09772
  Sterimol/B4: 9.29543  Sterimol/L: 16.0777 
 
 Surface and Volume Properties
  Accessible surface: 651.614  Positive charged surface: 396.426  Negative charged surface: 255.188  Volume: 362.875
  Hydrophobic surface: 586.002  Hydrophilic surface: 65.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.