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PUBCHEM-ZINC04265185

 MMsINC code: MMs03109603
Type: Neutral
Formula: C26H24N4O2
SMILES:   O(C)c1ccccc1-c1cc2c(ncnc2NCCc2c3cc(OC)ccc3[nH]c2)cc1
InChI:   InChI=1/C26H24N4O2/c1-31-19-8-10-23-21(14-19)18(15-28-23)11-12-27-26-22-13-17(7-9-24(22)29-16-30-26)20-5-3-4-6-25(20)32-2/h3-10,13-16,28H,11-12H2,1-2H3,(H,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.504 g/mol  logS: -6.88855  SlogP: 5.44987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128835  Sterimol/B1: 2.20407  Sterimol/B2: 2.28623  Sterimol/B3: 7.73405
  Sterimol/B4: 8.44269  Sterimol/L: 18.7771 
 
 Surface and Volume Properties
  Accessible surface: 746.055  Positive charged surface: 513.841  Negative charged surface: 216.708  Volume: 415.25
  Hydrophobic surface: 604.071  Hydrophilic surface: 141.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.