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ASINEX-ZINC01330485

 MMsINC code: MMs00237285
Type: Tautomer
Formula: C21H24FN5
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C21H24FN5/c1-16-11-13-26(14-12-16)20(18-7-9-19(22)10-8-18)21-23-24-25-27(21)15-17-5-3-2-4-6-17/h2-10,16,20H,11-15H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.456 g/mol  logS: -4.03289  SlogP: 4.0437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193066  Sterimol/B1: 2.21964  Sterimol/B2: 3.80382  Sterimol/B3: 4.96639
  Sterimol/B4: 10.5987  Sterimol/L: 14.0095 
 
 Surface and Volume Properties
  Accessible surface: 597.397  Positive charged surface: 340.667  Negative charged surface: 223.816  Volume: 357.25
  Hydrophobic surface: 536.813  Hydrophilic surface: 60.584
 
 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:


MMs00237284
ASINEX-ZINC01330485