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ASINEX-ZINC04967691

 MMsINC code: MMs00416552
Type: Neutral
Formula: C19H26F3N5O
SMILES:   FC(F)(F)c1cc(ccc1)C1(O)CCN(CC1)Cc1nnnn1C(CC)(C)C
InChI:   InChI=1/C19H26F3N5O/c1-4-17(2,3)27-16(23-24-25-27)13-26-10-8-18(28,9-11-26)14-6-5-7-15(12-14)19(20,21)22/h5-7,12,28H,4,8-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.445 g/mol  logS: -3.29043  SlogP: 4.5215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766559  Sterimol/B1: 2.85563  Sterimol/B2: 4.04893  Sterimol/B3: 4.11539
  Sterimol/B4: 6.63884  Sterimol/L: 17.3822 
 
 Surface and Volume Properties
  Accessible surface: 610.792  Positive charged surface: 314.443  Negative charged surface: 261.964  Volume: 357.625
  Hydrophobic surface: 395.517  Hydrophilic surface: 215.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00416553
ASINEX-ZINC04967691