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CHEMSTAR-ZINC04112916

 MMsINC code: MMs01105634
Type: Neutral
Formula: C28H27N3O2
SMILES:   O(CCOc1ccc(cc1)C(C)(C)C)c1cc(ccc1)\C=C(/C#N)\c1[nH]c2c(n1)cc
cc2
InChI:   InChI=1/C28H27N3O2/c1-28(2,3)22-11-13-23(14-12-22)32-15-16-33-24-8-6-7-20(18-24)17-21(19-29)27-30-25-9-4-5-10-26(25)31-27/h4-14,17-18H,15-16H2,1-3H3,(H,30,31)/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.543 g/mol  logS: -8.18532  SlogP: 6.38238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312771  Sterimol/B1: 2.49373  Sterimol/B2: 4.77517  Sterimol/B3: 5.33836
  Sterimol/B4: 8.5788  Sterimol/L: 22.6734 
 
 Surface and Volume Properties
  Accessible surface: 790.632  Positive charged surface: 481.263  Negative charged surface: 309.368  Volume: 443.5
  Hydrophobic surface: 641.856  Hydrophilic surface: 148.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.