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IBS-ZINC02285139

 MMsINC code: MMs01823725
Type: Neutral
Formula: C23H22ClF3N4O2
SMILES:   Clc1c2n(nc1C(=O)N(Cc1ccccc1)C)C(CC(N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C23H22ClF3N4O2/c1-30(13-14-6-4-3-5-7-14)22(32)20-19(24)21-28-17(15-8-10-16(33-2)11-9-15)12-18(23(25,26)27)31(21)29-20/h3-11,17-18,28H,12-13H2,1-2H3/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=178.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.902 g/mol  logS: -5.76978  SlogP: 6.3549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141411  Sterimol/B1: 2.6989  Sterimol/B2: 4.02695  Sterimol/B3: 7.10831
  Sterimol/B4: 8.92849  Sterimol/L: 15.2717 
 
 Surface and Volume Properties
  Accessible surface: 690.525  Positive charged surface: 394.445  Negative charged surface: 296.08  Volume: 411.25
  Hydrophobic surface: 538.235  Hydrophilic surface: 152.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.