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CHEMBLOCK-ZINC04779456

 MMsINC code: MMs00579326
Type: Neutral
Formula: C28H33NO3
SMILES:   O(Cc1ccccc1C(=O)NCCOc1cc(cc(c1)C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C28H33NO3/c1-19(2)25-11-10-20(3)17-27(25)32-18-23-8-6-7-9-26(23)28(30)29-12-13-31-24-15-21(4)14-22(5)16-24/h6-11,14-17,19H,12-13,18H2,1-5H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.576 g/mol  logS: -7.80668  SlogP: 6.38946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044174  Sterimol/B1: 2.02269  Sterimol/B2: 4.22511  Sterimol/B3: 4.71974
  Sterimol/B4: 10.3934  Sterimol/L: 20.9816 
 
 Surface and Volume Properties
  Accessible surface: 814.558  Positive charged surface: 519.258  Negative charged surface: 295.3  Volume: 453.125
  Hydrophobic surface: 742.118  Hydrophilic surface: 72.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.