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CHEMDIV-ZINC06744457

 MMsINC code: MMs01008694
Type: Neutral
Formula: C28H33NO2
SMILES:   O1CCN(CC1)CC(C(O)(c1ccc(cc1)CC)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-3-23-11-15-26(16-12-23)28(30,25-13-9-22(2)10-14-25)27(24-7-5-4-6-8-24)21-29-17-19-31-20-18-29/h4-16,27,30H,3,17-21H2,1-2H3/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.449 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: 0.197375  Sterimol/B1: 3.82271  Sterimol/B2: 5.26678  Sterimol/B3: 5.77655
  Sterimol/B4: 8.89055  Sterimol/L: 16.0756 
 
 Surface and Volume Properties
  Accessible surface: 698.833  Positive charged surface: 492.523  Negative charged surface: 206.31  Volume: 436.375
  Hydrophobic surface: 649.152  Hydrophilic surface: 49.681
 
 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


MMs01008695
CHEMDIV-ZINC06744457