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PUBCHEM-ZINC02088361

 MMsINC code: MMs02871593
Type: Neutral
Formula: C22H17ClF6N4O2
SMILES:   Clc1c2n(nc1C(=O)Nc1cc(ccc1)C(F)(F)F)C(CC(N2)c1ccc(OC)cc1)C(F
)(F)F
InChI:   InChI=1/C22H17ClF6N4O2/c1-35-14-7-5-11(6-8-14)15-10-16(22(27,28)29)33-19(31-15)17(23)18(32-33)20(34)30-13-4-2-3-12(9-13)21(24,25)26/h2-9,15-16,31H,10H2,1H3,(H,30,34)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=184.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.845 g/mol  logS: -6.98828  SlogP: 7.3989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998869  Sterimol/B1: 2.56516  Sterimol/B2: 4.49713  Sterimol/B3: 5.3765
  Sterimol/B4: 9.05898  Sterimol/L: 18.3547 
 
 Surface and Volume Properties
  Accessible surface: 706.71  Positive charged surface: 311.447  Negative charged surface: 395.263  Volume: 399.375
  Hydrophobic surface: 435.941  Hydrophilic surface: 270.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.