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COMGENEX-ZINC04925676

 MMsINC code: MMs01169869
Type: Neutral
Formula: C21H28FN5OS
SMILES:   s1nc(nc1N1CCC(CC1)C(=O)NCCN1CCCC1)Cc1ccc(F)cc1
InChI:   InChI=1/C21H28FN5OS/c22-18-5-3-16(4-6-18)15-19-24-21(29-25-19)27-12-7-17(8-13-27)20(28)23-9-14-26-10-1-2-11-26/h3-6,17H,1-2,7-15H2,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -4.11193  SlogP: 2.69637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026388  Sterimol/B1: 2.9728  Sterimol/B2: 4.2805  Sterimol/B3: 4.96108
  Sterimol/B4: 6.17947  Sterimol/L: 20.9577 
 
 Surface and Volume Properties
  Accessible surface: 723.967  Positive charged surface: 542.933  Negative charged surface: 181.034  Volume: 397.375
  Hydrophobic surface: 635.815  Hydrophilic surface: 88.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01169870
COMGENEX-ZINC04925676