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ASINEX-ZINC01376225

 MMsINC code: MMs00250893
Type: Neutral
Formula: C27H23FN6O3
SMILES:   Fc1ccccc1C(N(Cc1cccnc1)C(=O)Cn1nnc2c1cccc2)C(=O)NCc1occc1
InChI:   InChI=1/C27H23FN6O3/c28-22-10-2-1-9-21(22)26(27(36)30-16-20-8-6-14-37-20)33(17-19-7-5-13-29-15-19)25(35)18-34-24-12-4-3-11-23(24)31-32-34/h1-15,26H,16-18H2,(H,30,36)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.518 g/mol  logS: -5.38193  SlogP: 4.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220887  Sterimol/B1: 3.35077  Sterimol/B2: 6.59127  Sterimol/B3: 6.95271
  Sterimol/B4: 7.02643  Sterimol/L: 17.173 
 
 Surface and Volume Properties
  Accessible surface: 741.053  Positive charged surface: 402.695  Negative charged surface: 338.357  Volume: 451.625
  Hydrophobic surface: 604.016  Hydrophilic surface: 137.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.