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PUBCHEM-ZINC05893201

 MMsINC code: MMs03432685
Type: Neutral
Formula: C22H26N8
SMILES:   n1c2cc(ccc2n(C)c1CCCCc1nc2cc(ccc2n1C)C(N)=N)C(N)=N
InChI:   InChI=1/C22H26N8/c1-29-17-9-7-13(21(23)24)11-15(17)27-19(29)5-3-4-6-20-28-16-12-14(22(25)26)8-10-18(16)30(20)2/h7-12H,3-6H2,1-2H3,(H3,23,24)(H3,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.506 g/mol  logS: -4.84964  SlogP: 3.31188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141041  Sterimol/B1: 2.20154  Sterimol/B2: 3.05424  Sterimol/B3: 3.61118
  Sterimol/B4: 7.67499  Sterimol/L: 23.9542 
 
 Surface and Volume Properties
  Accessible surface: 717.357  Positive charged surface: 490.209  Negative charged surface: 227.148  Volume: 395.375
  Hydrophobic surface: 440.659  Hydrophilic surface: 276.698
 
 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


MMs03432686
PUBCHEM-ZINC05893201