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PUBCHEM-ZINC05930217

 MMsINC code: MMs03448974
Type: Neutral
Formula: C28H39NO2
SMILES:   OC1/C(/CC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)=C/c1ccc(N(C)C)cc1
InChI:   InChI=1/C28H39NO2/c1-27-13-11-22(30)17-20(27)7-10-23-24(27)12-14-28(2)25(23)16-19(26(28)31)15-18-5-8-21(9-6-18)29(3)4/h5-9,15,22-26,30-31H,10-14,16-17H2,1-4H3/b19-15-/t22-,23+,24-,25-,26-,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.625 g/mol  logS: -5.30583  SlogP: 5.4305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044705  Sterimol/B1: 2.51592  Sterimol/B2: 3.56323  Sterimol/B3: 5.03816
  Sterimol/B4: 5.34494  Sterimol/L: 21.2782 
 
 Surface and Volume Properties
  Accessible surface: 686.525  Positive charged surface: 519.957  Negative charged surface: 166.569  Volume: 438.125
  Hydrophobic surface: 574.556  Hydrophilic surface: 111.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.