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ASINEX-ZINC04847836

 MMsINC code: MMs00378056
Type: Tautomer
Formula: C20H23FN6
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C)c1ccccc1
InChI:   InChI=1/C20H23FN6/c1-25-11-13-26(14-12-25)19(17-5-3-2-4-6-17)20-22-23-24-27(20)15-16-7-9-18(21)10-8-16/h2-10,19H,11-15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.444 g/mol  logS: -2.81025  SlogP: 2.5592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111823  Sterimol/B1: 3.39291  Sterimol/B2: 4.13326  Sterimol/B3: 4.53356
  Sterimol/B4: 7.2709  Sterimol/L: 15.9557 
 
 Surface and Volume Properties
  Accessible surface: 584.057  Positive charged surface: 378.485  Negative charged surface: 174.237  Volume: 350.5
  Hydrophobic surface: 546.061  Hydrophilic surface: 37.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00378055
ASINEX-ZINC04847836