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CHEMSTAR-ZINC04068299

 MMsINC code: MMs01099799
Type: Neutral
Formula: C22H19F3N6O
SMILES:   FC(F)(F)C=1n2nc(cc2N=C2C=1CCc1c2cccc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C22H19F3N6O/c23-22(24,25)20-16-7-6-14-4-1-2-5-15(14)19(16)28-18-12-17(29-31(18)20)21(32)27-8-3-10-30-11-9-26-13-30/h1-2,4-5,9,11-13H,3,6-8,10H2,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.429 g/mol  logS: -5.23515  SlogP: 4.43997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169849  Sterimol/B1: 3.48524  Sterimol/B2: 3.73079  Sterimol/B3: 3.87187
  Sterimol/B4: 5.71968  Sterimol/L: 21.8056 
 
 Surface and Volume Properties
  Accessible surface: 693.958  Positive charged surface: 413.367  Negative charged surface: 280.591  Volume: 381.5
  Hydrophobic surface: 491.079  Hydrophilic surface: 202.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.