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ASINEX-ZINC04093191

 MMsINC code: MMs00302833
Type: Neutral
Formula: C19H25F3N4O2
SMILES:   FC(F)(F)c1cc2nc(n(c2cc1)C1CCN(CC1)CC(=O)NCCOC)C
InChI:   InChI=1/C19H25F3N4O2/c1-13-24-16-11-14(19(20,21)22)3-4-17(16)26(13)15-5-8-25(9-6-15)12-18(27)23-7-10-28-2/h3-4,11,15H,5-10,12H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.429 g/mol  logS: -3.51291  SlogP: 3.17002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486969  Sterimol/B1: 1.97856  Sterimol/B2: 3.01309  Sterimol/B3: 4.60931
  Sterimol/B4: 9.4833  Sterimol/L: 19.5698 
 
 Surface and Volume Properties
  Accessible surface: 663.796  Positive charged surface: 443.174  Negative charged surface: 220.623  Volume: 360.875
  Hydrophobic surface: 485.607  Hydrophilic surface: 178.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00302834
ASINEX-ZINC04093191