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CHEMDIV-ZINC05022675

 MMsINC code: MMs00979561
Type: Neutral
Formula: C20H25FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCN(CCCC)C)-c1ccccc1F)C
InChI:   InChI=1/C20H25FN4OS/c1-4-5-11-24(2)12-10-22-19(26)17-13-15-18(23-25(3)20(15)27-17)14-8-6-7-9-16(14)21/h6-9,13H,4-5,10-12H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.91116  SlogP: 4.2618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143499  Sterimol/B1: 2.37973  Sterimol/B2: 4.41872  Sterimol/B3: 5.05609
  Sterimol/B4: 6.45927  Sterimol/L: 22.7955 
 
 Surface and Volume Properties
  Accessible surface: 700.936  Positive charged surface: 463.283  Negative charged surface: 232.032  Volume: 372.875
  Hydrophobic surface: 609.732  Hydrophilic surface: 91.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00979562
CHEMDIV-ZINC05022675