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PUBCHEM-ZINC06092495

 MMsINC code: MMs03538604
Type: Neutral
Formula: C19H24N4O2
SMILES:   O(CCCCCOc1cc(ccc1)C(N)=N)c1cc(ccc1)C(N)=N
InChI:   InChI=1/C19H24N4O2/c20-18(21)14-6-4-8-16(12-14)24-10-2-1-3-11-25-17-9-5-7-15(13-17)19(22)23/h4-9,12-13H,1-3,10-11H2,(H3,20,21)(H3,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -4.79105  SlogP: 2.88284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00426194  Sterimol/B1: 2.37351  Sterimol/B2: 2.37784  Sterimol/B3: 2.56469
  Sterimol/B4: 6.10226  Sterimol/L: 23.7469 
 
 Surface and Volume Properties
  Accessible surface: 655.119  Positive charged surface: 421.682  Negative charged surface: 233.437  Volume: 342.125
  Hydrophobic surface: 417.921  Hydrophilic surface: 237.198
 
 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


MMs03538605
PUBCHEM-ZINC06092495