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PUBCHEM-ZINC05962489

 MMsINC code: MMs03462746
Type: Neutral
Formula: C26H32N4O
SMILES:   o1c(ccc1-c1ccc(cc1)/C(=N\CC(C)C)/N)-c1ccc(cc1)/C(=N/CC(C)C)/
N
InChI:   InChI=1/C26H32N4O/c1-17(2)15-29-25(27)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/h5-14,17-18H,15-16H2,1-4H3,(H2,27,29)(H2,28,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -7.92917  SlogP: 5.3362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00778276  Sterimol/B1: 2.81633  Sterimol/B2: 3.37588  Sterimol/B3: 3.3821
  Sterimol/B4: 5.42491  Sterimol/L: 26.3878 
 
 Surface and Volume Properties
  Accessible surface: 785.618  Positive charged surface: 513.708  Negative charged surface: 271.91  Volume: 440.75
  Hydrophobic surface: 598.256  Hydrophilic surface: 187.362
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.