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PUBCHEM-ZINC06536356

 MMsINC code: MMs03787242
Type: Neutral
Formula: C26H28N4O
SMILES:   o1c(ccc1-c1ccc(cc1)/C(=N\CC1CC1)/N)-c1ccc(cc1)/C(=N\CC1CC1)/
N
InChI:   InChI=1/C26H28N4O/c27-25(29-15-17-1-2-17)21-9-5-19(6-10-21)23-13-14-24(31-23)20-7-11-22(12-8-20)26(28)30-16-18-3-4-18/h5-14,17-18H,1-4,15-16H2,(H2,27,29)(H2,28,30)

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Potential Energy
Epot(MMFF94)=119.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -7.72509  SlogP: 4.8442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00963189  Sterimol/B1: 3.16088  Sterimol/B2: 3.29867  Sterimol/B3: 3.65173
  Sterimol/B4: 5.50642  Sterimol/L: 25.9659 
 
 Surface and Volume Properties
  Accessible surface: 792.661  Positive charged surface: 498.179  Negative charged surface: 294.482  Volume: 429.875
  Hydrophobic surface: 592.382  Hydrophilic surface: 200.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.