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PUBCHEM-ZINC01552538

 MMsINC code: MMs02814298
Type: Neutral
Formula: C19H26N6O2
SMILES:   O(CCCCCOc1ccc(cc1N)C(N)=N)c1ccc(cc1N)C(N)=N
InChI:   InChI=1/C19H26N6O2/c20-14-10-12(18(22)23)4-6-16(14)26-8-2-1-3-9-27-17-7-5-13(19(24)25)11-15(17)21/h4-7,10-11H,1-3,8-9,20-21H2,(H3,22,23)(H3,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.457 g/mol  logS: -4.23281  SlogP: 2.04724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00401358  Sterimol/B1: 2.37504  Sterimol/B2: 2.37766  Sterimol/B3: 3.27554
  Sterimol/B4: 6.12205  Sterimol/L: 23.2567 
 
 Surface and Volume Properties
  Accessible surface: 683.341  Positive charged surface: 479.99  Negative charged surface: 203.351  Volume: 360.875
  Hydrophobic surface: 341.702  Hydrophilic surface: 341.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02814299
PUBCHEM-ZINC01552538