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ASINEX-ZINC04190608

 MMsINC code: MMs00316762
Type: Tautomer
Formula: C18H24FN5
SMILES:   Fc1ccc(cc1)C(N1CCCCC1)c1nnnn1C1CCCC1
InChI:   InChI=1/C18H24FN5/c19-15-10-8-14(9-11-15)17(23-12-4-1-5-13-23)18-20-21-22-24(18)16-6-2-3-7-16/h8-11,16-17H,1-7,12-13H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.423 g/mol  logS: -2.70569  SlogP: 3.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149053  Sterimol/B1: 2.38062  Sterimol/B2: 4.60848  Sterimol/B3: 5.75337
  Sterimol/B4: 7.9272  Sterimol/L: 13.4957 
 
 Surface and Volume Properties
  Accessible surface: 558.143  Positive charged surface: 361.308  Negative charged surface: 163.647  Volume: 321.125
  Hydrophobic surface: 537.14  Hydrophilic surface: 21.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00316761
ASINEX-ZINC04190608