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IBS-ZINC01828761

 MMsINC code: MMs01777847
Type: Neutral
Formula: C28H33NO3
SMILES:   O(C(C)C)c1ccc(cc1)C(CCN(Cc1ccc(OC)cc1)C(=O)C)c1ccccc1
InChI:   InChI=1/C28H33NO3/c1-21(2)32-27-16-12-25(13-17-27)28(24-8-6-5-7-9-24)18-19-29(22(3)30)20-23-10-14-26(31-4)15-11-23/h5-17,21,28H,18-20H2,1-4H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.576 g/mol  logS: -5.86116  SlogP: 6.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114373  Sterimol/B1: 4.79537  Sterimol/B2: 4.89864  Sterimol/B3: 4.95211
  Sterimol/B4: 7.31244  Sterimol/L: 21.0084 
 
 Surface and Volume Properties
  Accessible surface: 767.924  Positive charged surface: 510.942  Negative charged surface: 256.982  Volume: 452.125
  Hydrophobic surface: 672.927  Hydrophilic surface: 94.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.