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PUBCHEM-ZINC06147225

 MMsINC code: MMs03563608
Type: Neutral
Formula: C26H24N4O3
SMILES:   O(C(=O)c1cc(NC(=O)c2cc(nc3c2cccc3)-c2ncccc2)c(NCC)cc1)CC
InChI:   InChI=1/C26H24N4O3/c1-3-27-22-13-12-17(26(32)33-4-2)15-23(22)30-25(31)19-16-24(21-11-7-8-14-28-21)29-20-10-6-5-9-18(19)20/h5-16,27H,3-4H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.503 g/mol  logS: -5.88186  SlogP: 5.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457706  Sterimol/B1: 2.33487  Sterimol/B2: 2.49356  Sterimol/B3: 4.95452
  Sterimol/B4: 12.7796  Sterimol/L: 20.4067 
 
 Surface and Volume Properties
  Accessible surface: 778.144  Positive charged surface: 498.698  Negative charged surface: 273.497  Volume: 424.625
  Hydrophobic surface: 622.059  Hydrophilic surface: 156.085
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.