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PUBCHEM-ZINC05833467

 MMsINC code: MMs03406739
Type: Neutral
Formula: C26H24N4O
SMILES:   O1c2c(cccc2)/C(=N\Nc2[nH]c3c(n2)cccc3)/C=C1c1ccc(cc1)C(C)(C)
C
InChI:   InChI=1/C26H24N4O/c1-26(2,3)18-14-12-17(13-15-18)24-16-22(19-8-4-7-11-23(19)31-24)29-30-25-27-20-9-5-6-10-21(20)28-25/h4-16H,1-3H3,(H2,27,28,30)/b29-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -9.20543  SlogP: 6.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167043  Sterimol/B1: 2.45216  Sterimol/B2: 4.69657  Sterimol/B3: 4.96141
  Sterimol/B4: 9.44279  Sterimol/L: 20.0746 
 
 Surface and Volume Properties
  Accessible surface: 722.772  Positive charged surface: 427.809  Negative charged surface: 294.963  Volume: 406.375
  Hydrophobic surface: 582.886  Hydrophilic surface: 139.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.