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CHEMBRIDGE-ZINC02996323

 MMsINC code: MMs00748444
Type: Neutral
Formula: C29H32N2O3
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C(C)(C)C)\C(=O)NCCc1cccc
c1
InChI:   InChI=1/C29H32N2O3/c1-29(2,3)24-14-12-23(13-15-24)27(32)31-26(20-22-10-16-25(34-4)17-11-22)28(33)30-19-18-21-8-6-5-7-9-21/h5-17,20H,18-19H2,1-4H3,(H,30,33)(H,31,32)/b26-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.586 g/mol  logS: -7.94218  SlogP: 5.12247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402074  Sterimol/B1: 2.16966  Sterimol/B2: 5.31872  Sterimol/B3: 6.79557
  Sterimol/B4: 7.29048  Sterimol/L: 20.027 
 
 Surface and Volume Properties
  Accessible surface: 796.854  Positive charged surface: 505.871  Negative charged surface: 290.983  Volume: 467.625
  Hydrophobic surface: 677.912  Hydrophilic surface: 118.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.