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TYGER-ZINC02547238

 MMsINC code: MMs03950322
Type: Neutral
Formula: C16H26N4O2
SMILES:   O(CCCC)c1ccc(OCCCC)c(C(N)=N)c1C(N)=N
InChI:   InChI=1/C16H26N4O2/c1-3-5-9-21-11-7-8-12(22-10-6-4-2)14(16(19)20)13(11)15(17)18/h7-8H,3-6,9-10H2,1-2H3,(H3,17,18)(H3,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.41 g/mol  logS: -4.4798  SlogP: 2.61254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035458  Sterimol/B1: 2.46006  Sterimol/B2: 3.27566  Sterimol/B3: 3.39296
  Sterimol/B4: 7.50755  Sterimol/L: 18.1675 
 
 Surface and Volume Properties
  Accessible surface: 632.514  Positive charged surface: 484.304  Negative charged surface: 148.211  Volume: 318.5
  Hydrophobic surface: 383.116  Hydrophilic surface: 249.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03950323
TYGER-ZINC02547238