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ASINEX-ZINC00675004

 MMsINC code: MMs00147950
Type: Neutral
Formula: C23H22ClF3N4O3
SMILES:   Clc1c2n(nc1C(=O)NCc1ccc(OC)cc1)C(CC(N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C23H22ClF3N4O3/c1-33-15-7-3-13(4-8-15)12-28-22(32)20-19(24)21-29-17(14-5-9-16(34-2)10-6-14)11-18(23(25,26)27)31(21)30-20/h3-10,17-18,29H,11-12H2,1-2H3,(H,28,32)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=142.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.901 g/mol  logS: -5.92615  SlogP: 6.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368247  Sterimol/B1: 3.21881  Sterimol/B2: 3.32421  Sterimol/B3: 4.52128
  Sterimol/B4: 7.46103  Sterimol/L: 23.7706 
 
 Surface and Volume Properties
  Accessible surface: 759.334  Positive charged surface: 445.53  Negative charged surface: 313.804  Volume: 422.125
  Hydrophobic surface: 574.094  Hydrophilic surface: 185.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.