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ASINEX-ZINC00866982

 MMsINC code: MMs00200026
Type: Neutral
Formula: C22H26ClF3N4O2
SMILES:   Clc1c2n(nc1C(=O)N(C)C1CCCCC1)C(CC(N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C22H26ClF3N4O2/c1-29(14-6-4-3-5-7-14)21(31)19-18(23)20-27-16(13-8-10-15(32-2)11-9-13)12-17(22(24,25)26)30(20)28-19/h8-11,14,16-17,27H,3-7,12H2,1-2H3/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=149.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.923 g/mol  logS: -5.47302  SlogP: 6.221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424781  Sterimol/B1: 3.41772  Sterimol/B2: 4.24395  Sterimol/B3: 4.35411
  Sterimol/B4: 6.17508  Sterimol/L: 22.0067 
 
 Surface and Volume Properties
  Accessible surface: 706.877  Positive charged surface: 432.97  Negative charged surface: 273.907  Volume: 409.625
  Hydrophobic surface: 568.204  Hydrophilic surface: 138.673
 
 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.