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ASINEX-ZINC00865298

 MMsINC code: MMs00199346
Type: Neutral
Formula: C22H21F3N4O2
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(OC)cc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C22H21F3N4O2/c1-31-16-9-7-15(8-10-16)17-11-19(22(23,24)25)29-20(27-17)12-18(28-29)21(30)26-13-14-5-3-2-4-6-14/h2-10,12,17,19,27H,11,13H2,1H3,(H,26,30)/t17-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=83.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.43 g/mol  logS: -5.14148  SlogP: 5.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450748  Sterimol/B1: 2.90165  Sterimol/B2: 3.59971  Sterimol/B3: 4.86264
  Sterimol/B4: 6.40531  Sterimol/L: 21.8379 
 
 Surface and Volume Properties
  Accessible surface: 702.454  Positive charged surface: 403.444  Negative charged surface: 299.01  Volume: 381.5
  Hydrophobic surface: 516.517  Hydrophilic surface: 185.937
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.