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ASINEX-ZINC00674834

 MMsINC code: MMs00147912
Type: Neutral
Formula: C22H20ClF3N4O2
SMILES:   Clc1c2n(nc1C(=O)NCc1ccccc1)C(CC(N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C22H20ClF3N4O2/c1-32-15-9-7-14(8-10-15)16-11-17(22(24,25)26)30-20(28-16)18(23)19(29-30)21(31)27-12-13-5-3-2-4-6-13/h2-10,16-17,28H,11-12H2,1H3,(H,27,31)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=136.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.875 g/mol  logS: -5.87577  SlogP: 6.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431629  Sterimol/B1: 2.92971  Sterimol/B2: 4.59612  Sterimol/B3: 4.77173
  Sterimol/B4: 6.17882  Sterimol/L: 22.0117 
 
 Surface and Volume Properties
  Accessible surface: 718.072  Positive charged surface: 380.412  Negative charged surface: 337.66  Volume: 395.625
  Hydrophobic surface: 546.057  Hydrophilic surface: 172.015
 
 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: 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.