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ASINEX-ZINC04093277

 MMsINC code: MMs00302871
Type: Neutral
Formula: C20H25F3N4O2
SMILES:   FC(F)(F)c1cc2nc(n(c2cc1)C1CCN(CC1)CC(=O)N1CCOCC1)C
InChI:   InChI=1/C20H25F3N4O2/c1-14-24-17-12-15(20(21,22)23)2-3-18(17)27(14)16-4-6-25(7-5-16)13-19(28)26-8-10-29-11-9-26/h2-3,12,16H,4-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.44 g/mol  logS: -3.55576  SlogP: 3.26622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062651  Sterimol/B1: 2.04579  Sterimol/B2: 2.76196  Sterimol/B3: 4.97764
  Sterimol/B4: 9.0891  Sterimol/L: 18.2769 
 
 Surface and Volume Properties
  Accessible surface: 649.062  Positive charged surface: 425.521  Negative charged surface: 223.541  Volume: 364.625
  Hydrophobic surface: 481.275  Hydrophilic surface: 167.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00302872
ASINEX-ZINC04093277