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ASINEX-ZINC04895129

 MMsINC code: MMs00397547
Type: Neutral
Formula: C20H20F3N5O
SMILES:   FC(F)(F)c1ccccc1NC(=O)CN1CCC(n2nnc3c2cccc3)CC1
InChI:   InChI=1/C20H20F3N5O/c21-20(22,23)15-5-1-2-6-16(15)24-19(29)13-27-11-9-14(10-12-27)28-18-8-4-3-7-17(18)25-26-28/h1-8,14H,9-13H2,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.408 g/mol  logS: -4.55392  SlogP: 4.1327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552268  Sterimol/B1: 2.91411  Sterimol/B2: 3.22391  Sterimol/B3: 4.41707
  Sterimol/B4: 5.99935  Sterimol/L: 19.3724 
 
 Surface and Volume Properties
  Accessible surface: 645.979  Positive charged surface: 340.489  Negative charged surface: 305.49  Volume: 351.625
  Hydrophobic surface: 474.572  Hydrophilic surface: 171.407
 
 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


MMs00397548
ASINEX-ZINC04895129