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ASINEX-ZINC01330694

 MMsINC code: MMs00237381
Type: Tautomer
Formula: C22H26FN5
SMILES:   Fc1ccc(cc1)C(N1CCc2c(C1)cccc2)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C22H26FN5/c1-4-22(2,3)28-21(24-25-26-28)20(17-9-11-19(23)12-10-17)27-14-13-16-7-5-6-8-18(16)15-27/h5-12,20H,4,13-15H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.483 g/mol  logS: -4.13079  SlogP: 4.77837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136267  Sterimol/B1: 2.59209  Sterimol/B2: 2.78083  Sterimol/B3: 5.73668
  Sterimol/B4: 10.3058  Sterimol/L: 15.1978 
 
 Surface and Volume Properties
  Accessible surface: 606.631  Positive charged surface: 335.022  Negative charged surface: 238.059  Volume: 372.625
  Hydrophobic surface: 537.095  Hydrophilic surface: 69.536
 
 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:


MMs00237380
ASINEX-ZINC01330694