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PUBCHEM-ZINC05733528

 MMsINC code: MMs03364364
Type: Neutral
Formula: C36H34N2O2
SMILES:   O1c2c(C3n4c5c6c(OC(CC6C3C1(C)C)(C)C)c(cc5c1c4cccc1)C)c1[nH]c
3c(c1cc2C)cccc3
InChI:   InChI=1/C36H34N2O2/c1-18-15-22-20-11-7-9-13-25(20)37-30(22)28-32-29(36(5,6)40-34(18)28)24-17-35(3,4)39-33-19(2)16-23-21-12-8-10-14-26(21)38(32)31(23)27(24)33/h7-16,24,29,32,37H,17H2,1-6H3/t24-,29+,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.68 g/mol  logS: -9.6847  SlogP: 9.17624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104675  Sterimol/B1: 1.969  Sterimol/B2: 3.63307  Sterimol/B3: 4.53976
  Sterimol/B4: 11.607  Sterimol/L: 17.3316 
 
 Surface and Volume Properties
  Accessible surface: 747.081  Positive charged surface: 449.106  Negative charged surface: 278.65  Volume: 516.125
  Hydrophobic surface: 675.64  Hydrophilic surface: 71.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.