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CHEMDIV-ZINC06744474

 MMsINC code: MMs01008698
Type: Neutral
Formula: C28H33NO2
SMILES:   O1CCN(CC1)CC(C(O)(c1cc(ccc1)C)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-3-23-12-14-25(15-13-23)28(30,26-11-7-8-22(2)20-26)27(24-9-5-4-6-10-24)21-29-16-18-31-19-17-29/h4-15,20,27,30H,3,16-19,21H2,1-2H3/t27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -6.28016  SlogP: 5.22079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219165  Sterimol/B1: 3.88564  Sterimol/B2: 4.61271  Sterimol/B3: 5.04455
  Sterimol/B4: 9.14584  Sterimol/L: 15.3961 
 
 Surface and Volume Properties
  Accessible surface: 702.308  Positive charged surface: 500.777  Negative charged surface: 201.532  Volume: 439.25
  Hydrophobic surface: 653.184  Hydrophilic surface: 49.124
 
 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


MMs01008699
CHEMDIV-ZINC06744474