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PUBCHEM-ZINC03146582

MMsINC code: MMs03001179

Type: Neutral
Formula: C27H26N2O3
SMILES:   O(CCCC)C(=O)/C(/NC(=O)c1ccccc1)=C\c1cc2c3c(n(c2cc1)C)cccc3
InChI:   InChI=1/C27H26N2O3/c1-3-4-16-32-27(31)23(28-26(30)20-10-6-5-7-11-20)18-19-14-15-25-22(17-19)21-12-8-9-13-24(21)29(25)2/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,30)/b23-18-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.516 g/mol  logS: -7.35324  SlogP: 5.8049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254791  Sterimol/B1: 3.46104  Sterimol/B2: 3.50448  Sterimol/B3: 3.90045
  Sterimol/B4: 8.7035  Sterimol/L: 21.3081 
 
 Surface and Volume Properties
  Accessible surface: 746.151  Positive charged surface: 451.821  Negative charged surface: 283.394  Volume: 427.875
  Hydrophobic surface: 663.863  Hydrophilic surface: 82.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.