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COMGENEX-ZINC04572038

 MMsINC code: MMs01147408
Type: Ionized
Formula: C21H29FN5OS+
SMILES:   s1nc(nc1N1CCCC1C(=O)NCC[NH+]1CCCCC1)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)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -4.53283  SlogP: 1.42177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601933  Sterimol/B1: 2.32456  Sterimol/B2: 3.36452  Sterimol/B3: 4.14771
  Sterimol/B4: 9.24056  Sterimol/L: 20.2448 
 
 Surface and Volume Properties
  Accessible surface: 713.164  Positive charged surface: 528.944  Negative charged surface: 184.219  Volume: 401.75
  Hydrophobic surface: 628.496  Hydrophilic surface: 84.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01147407
COMGENEX-ZINC04572038