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PUBCHEM-ZINC04265693

 MMsINC code: MMs03109835
Type: Neutral
Formula: C26H24N4O2
SMILES:   O(C)c1ccccc1-c1nc(NCCc2c3cc(OC)ccc3[nH]c2)c2c(n1)cccc2
InChI:   InChI=1/C26H24N4O2/c1-31-18-11-12-22-21(15-18)17(16-28-22)13-14-27-25-19-7-3-5-9-23(19)29-26(30-25)20-8-4-6-10-24(20)32-2/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.504 g/mol  logS: -7.14783  SlogP: 5.44987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11621  Sterimol/B1: 2.57352  Sterimol/B2: 5.51929  Sterimol/B3: 8.23814
  Sterimol/B4: 8.53719  Sterimol/L: 17.647 
 
 Surface and Volume Properties
  Accessible surface: 742.484  Positive charged surface: 487.326  Negative charged surface: 239.156  Volume: 416.375
  Hydrophobic surface: 640.746  Hydrophilic surface: 101.738
 
 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.