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COMGENEX-ZINC04572038

 MMsINC code: MMs01147407
Type: Neutral
Formula: C21H28FN5OS
SMILES:   s1nc(nc1N1CCCC1C(=O)NCCN1CCCCC1)Cc1ccc(F)cc1
InChI:   InChI=1/C21H28FN5OS/c22-17-8-6-16(7-9-17)15-19-24-21(29-25-19)27-13-4-5-18(27)20(28)23-10-14-26-11-2-1-3-12-26/h6-9,18H,1-5,10-15H2,(H,23,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -4.55722  SlogP: 2.83887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523072  Sterimol/B1: 2.85827  Sterimol/B2: 3.71333  Sterimol/B3: 3.78962
  Sterimol/B4: 9.8694  Sterimol/L: 19.264 
 
 Surface and Volume Properties
  Accessible surface: 708.574  Positive charged surface: 527.831  Negative charged surface: 180.743  Volume: 391.625
  Hydrophobic surface: 637.317  Hydrophilic surface: 71.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01147408
COMGENEX-ZINC04572038