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ASINEX-ZINC01339449

 MMsINC code: MMs00239274
Type: Neutral
Formula: C26H21FN6O3
SMILES:   Fc1ccc(N(C(C(=O)NCc2occc2)c2cccnc2)C(=O)Cn2nnc3c2cccc3)cc1
InChI:   InChI=1/C26H21FN6O3/c27-19-9-11-20(12-10-19)33(24(34)17-32-23-8-2-1-7-22(23)30-31-32)25(18-5-3-13-28-15-18)26(35)29-16-21-6-4-14-36-21/h1-15,25H,16-17H2,(H,29,35)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.491 g/mol  logS: -5.43789  SlogP: 4.2776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121376  Sterimol/B1: 3.69976  Sterimol/B2: 3.94065  Sterimol/B3: 4.82888
  Sterimol/B4: 10.4835  Sterimol/L: 17.0714 
 
 Surface and Volume Properties
  Accessible surface: 744.429  Positive charged surface: 398.526  Negative charged surface: 345.903  Volume: 438
  Hydrophobic surface: 613.774  Hydrophilic surface: 130.655
 
 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.