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COMGENEX-ZINC06739675

 MMsINC code: MMs01198548
Type: Neutral
Formula: C21H28FN5OS
SMILES:   s1nc(nc1N1CCN(CC1)CCNC(=O)C1CCCC1)Cc1ccc(F)cc1
InChI:   InChI=1/C21H28FN5OS/c22-18-7-5-16(6-8-18)15-19-24-21(29-25-19)27-13-11-26(12-14-27)10-9-23-20(28)17-3-1-2-4-17/h5-8,17H,1-4,9-15H2,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -4.73883  SlogP: 2.69637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342778  Sterimol/B1: 2.92817  Sterimol/B2: 4.23803  Sterimol/B3: 4.97833
  Sterimol/B4: 6.43946  Sterimol/L: 20.5213 
 
 Surface and Volume Properties
  Accessible surface: 724.205  Positive charged surface: 541.257  Negative charged surface: 182.948  Volume: 397.75
  Hydrophobic surface: 635.803  Hydrophilic surface: 88.402
 
 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


MMs01198549
COMGENEX-ZINC06739675