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PUBCHEM-ZINC04265134

 MMsINC code: MMs03109577
Type: Neutral
Formula: C26H24N4O2
SMILES:   O(C)c1cc(ccc1)-c1cc2c(ncnc2NCCc2c3cc(OC)ccc3[nH]c2)cc1
InChI:   InChI=1/C26H24N4O2/c1-31-20-5-3-4-17(12-20)18-6-8-25-23(13-18)26(30-16-29-25)27-11-10-19-15-28-24-9-7-21(32-2)14-22(19)24/h3-9,12-16,28H,10-11H2,1-2H3,(H,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.951 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: 0.0814477  Sterimol/B1: 2.59818  Sterimol/B2: 5.37351  Sterimol/B3: 5.70752
  Sterimol/B4: 8.97055  Sterimol/L: 21.0998 
 
 Surface and Volume Properties
  Accessible surface: 738.764  Positive charged surface: 495.504  Negative charged surface: 222.076  Volume: 415.5
  Hydrophobic surface: 589.746  Hydrophilic surface: 149.018
 
 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.