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ASINEX-ZINC04847759

 MMsINC code: MMs00377895
Type: Tautomer
Formula: C23H26FN5
SMILES:   Fc1ccc(cc1)C(N1CCc2c(C1)cccc2)c1nnnn1C1CCCCC1
InChI:   InChI=1/C23H26FN5/c24-20-12-10-18(11-13-20)22(28-15-14-17-6-4-5-7-19(17)16-28)23-25-26-27-29(23)21-8-2-1-3-9-21/h4-7,10-13,21-22H,1-3,8-9,14-16H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.494 g/mol  logS: -4.41853  SlogP: 4.92247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112618  Sterimol/B1: 3.30253  Sterimol/B2: 3.35789  Sterimol/B3: 5.32501
  Sterimol/B4: 9.99855  Sterimol/L: 15.7286 
 
 Surface and Volume Properties
  Accessible surface: 641.687  Positive charged surface: 371.851  Negative charged surface: 237.054  Volume: 380.125
  Hydrophobic surface: 613.157  Hydrophilic surface: 28.53
 
 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: 0
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Parent related molecule:


MMs00377894
ASINEX-ZINC04847759