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PUBCHEM-ZINC01612942

 MMsINC code: MMs02816280
Type: Neutral
Formula: C36H38N2O2
SMILES:   O(C)c1cc2CC(n3c4c(c(c1)c23)c(C)c(cc4C)C(Cc1cc(c2[nH]c3c(c2c1
C)cc(OC)cc3)C)C)C
InChI:   InChI=1/C36H38N2O2/c1-18(11-24-12-19(2)34-32(22(24)5)29-16-26(39-7)9-10-31(29)37-34)28-13-20(3)35-33(23(28)6)30-17-27(40-8)15-25-14-21(4)38(35)36(25)30/h9-10,12-13,15-18,21,37H,11,14H2,1-8H3/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.712 g/mol  logS: -10.4392  SlogP: 9.23862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374495  Sterimol/B1: 2.1167  Sterimol/B2: 3.72338  Sterimol/B3: 4.65666
  Sterimol/B4: 12.2342  Sterimol/L: 20.152 
 
 Surface and Volume Properties
  Accessible surface: 852.713  Positive charged surface: 550.448  Negative charged surface: 277.856  Volume: 542.375
  Hydrophobic surface: 779.151  Hydrophilic surface: 73.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.