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CHEMBRIDGE-ZINC04133149

 MMsINC code: MMs00762610
Type: Neutral
Formula: C27H27NO
SMILES:   OC1(C#Cc2ccccc2)C(C)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H27NO/c1-20-25(23-14-8-4-9-15-23)28-26(24-16-10-5-11-17-24)21(2)27(20,29)19-18-22-12-6-3-7-13-22/h3-17,20-21,25-26,28-29H,1-2H3/t20-,21+,25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.519 g/mol  logS: -6.3428  SlogP: 5.31821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126745  Sterimol/B1: 2.51288  Sterimol/B2: 4.81285  Sterimol/B3: 5.36707
  Sterimol/B4: 8.31612  Sterimol/L: 16.0019 
 
 Surface and Volume Properties
  Accessible surface: 654.31  Positive charged surface: 375.783  Negative charged surface: 278.527  Volume: 397.25
  Hydrophobic surface: 591.008  Hydrophilic surface: 63.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00762611
CHEMBRIDGE-ZINC04133149