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PUBCHEM-ZINC06092493

 MMsINC code: MMs03538602
Type: Neutral
Formula: C20H26N4O2
SMILES:   O(CCCCCCOc1cc(ccc1)C(N)=N)c1cc(ccc1)C(N)=N
InChI:   InChI=1/C20H26N4O2/c21-19(22)15-7-5-9-17(13-15)25-11-3-1-2-4-12-26-18-10-6-8-16(14-18)20(23)24/h5-10,13-14H,1-4,11-12H2,(H3,21,22)(H3,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -4.99282  SlogP: 3.27294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00430346  Sterimol/B1: 2.37439  Sterimol/B2: 2.37703  Sterimol/B3: 2.56183
  Sterimol/B4: 6.57602  Sterimol/L: 24.9374 
 
 Surface and Volume Properties
  Accessible surface: 683.396  Positive charged surface: 446.956  Negative charged surface: 236.44  Volume: 360.5
  Hydrophobic surface: 447.742  Hydrophilic surface: 235.654
 
 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


MMs03538603
PUBCHEM-ZINC06092493