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CHEMDIV-ZINC02769144

 MMsINC code: MMs00887837
Type: Neutral
Formula: C22H18F2N4O2
SMILES:   FC(F)C=1n2ncc(c2N=C(C=1)c1ccccc1)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C22H18F2N4O2/c1-2-30-16-10-8-15(9-11-16)26-22(29)17-13-25-28-19(20(23)24)12-18(27-21(17)28)14-6-4-3-5-7-14/h3-13,20H,2H2,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=108.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.408 g/mol  logS: -5.84563  SlogP: 5.1944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138295  Sterimol/B1: 2.68277  Sterimol/B2: 3.23644  Sterimol/B3: 5.03151
  Sterimol/B4: 7.60109  Sterimol/L: 18.5315 
 
 Surface and Volume Properties
  Accessible surface: 670.992  Positive charged surface: 366.974  Negative charged surface: 304.018  Volume: 367.25
  Hydrophobic surface: 510.784  Hydrophilic surface: 160.208
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.