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PUBCHEM-ZINC06022910

 MMsINC code: MMs03498210
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.172 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: 0.0963627  Sterimol/B1: 2.49141  Sterimol/B2: 2.54841  Sterimol/B3: 5.40307
  Sterimol/B4: 10.9826  Sterimol/L: 16.4483 
 
 Surface and Volume Properties
  Accessible surface: 683.939  Positive charged surface: 381.778  Negative charged surface: 286.951  Volume: 423.875
  Hydrophobic surface: 536.018  Hydrophilic surface: 147.921
 
 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


MMs03498211
PUBCHEM-ZINC06022910