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CHEMDIV-ZINC02907857

 MMsINC code: MMs00888844
Type: Neutral
Formula: C28H33NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-2-31-26-18-16-25(17-19-26)28(30,24-14-8-4-9-15-24)27(23-12-6-3-7-13-23)22-29-20-10-5-11-21-29/h3-4,6-9,12-19,27,30H,2,5,10-11,20-22H2,1H3/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -5.65736  SlogP: 5.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197219  Sterimol/B1: 4.39725  Sterimol/B2: 4.54403  Sterimol/B3: 6.26902
  Sterimol/B4: 8.10371  Sterimol/L: 17.0004 
 
 Surface and Volume Properties
  Accessible surface: 701.319  Positive charged surface: 496.27  Negative charged surface: 205.05  Volume: 436.625
  Hydrophobic surface: 658.173  Hydrophilic surface: 43.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00888845
CHEMDIV-ZINC02907857