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PUBCHEM-ZINC06022902

 MMsINC code: MMs03498202
Type: Neutral
Formula: C29H27NO2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C/c1c2c(ccc1)cccc2)C(C)(C)C
InChI:   InChI=1/C29H27NO2/c1-29(2,3)21-16-20(15-19-11-8-10-18-9-4-5-12-22(18)19)27-24(17-21)26(28(31)32)23-13-6-7-14-25(23)30-27/h4-15,21H,16-17H2,1-3H3,(H,31,32)/b20-15-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.54 g/mol  logS: -8.87238  SlogP: 7.23527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974214  Sterimol/B1: 2.4922  Sterimol/B2: 3.96618  Sterimol/B3: 5.61794
  Sterimol/B4: 8.83165  Sterimol/L: 15.7141 
 
 Surface and Volume Properties
  Accessible surface: 673.982  Positive charged surface: 388.455  Negative charged surface: 272.752  Volume: 422.25
  Hydrophobic surface: 533.593  Hydrophilic surface: 140.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03498203
PUBCHEM-ZINC06022902