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CHEMDIV-ZINC05022594

 MMsINC code: MMs00979534
Type: Neutral
Formula: C21H27FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCN(CCCC)CC)-c1ccccc1F)C
InChI:   InChI=1/C21H27FN4OS/c1-4-6-12-26(5-2)13-11-23-20(27)18-14-16-19(24-25(3)21(16)28-18)15-9-7-8-10-17(15)22/h7-10,14H,4-6,11-13H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -6.23837  SlogP: 4.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377218  Sterimol/B1: 2.76367  Sterimol/B2: 2.83092  Sterimol/B3: 5.32664
  Sterimol/B4: 8.63678  Sterimol/L: 20.9957 
 
 Surface and Volume Properties
  Accessible surface: 728.247  Positive charged surface: 471.506  Negative charged surface: 250.973  Volume: 391.625
  Hydrophobic surface: 616.502  Hydrophilic surface: 111.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00979535
CHEMDIV-ZINC05022594