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COMGENEX-ZINC06713079

 MMsINC code: MMs01192251
Type: Neutral
Formula: C27H27FN2O
SMILES:   Fc1cc(ccc1)C(CC(=O)NC(C)c1ccccc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C27H27FN2O/c1-3-30-18-25(23-14-7-8-15-26(23)30)24(21-12-9-13-22(28)16-21)17-27(31)29-19(2)20-10-5-4-6-11-20/h4-16,18-19,24H,3,17H2,1-2H3,(H,29,31)/t19-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.524 g/mol  logS: -6.01807  SlogP: 6.5616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184526  Sterimol/B1: 2.18928  Sterimol/B2: 3.56785  Sterimol/B3: 7.44272
  Sterimol/B4: 9.72733  Sterimol/L: 17.7039 
 
 Surface and Volume Properties
  Accessible surface: 729.803  Positive charged surface: 426.532  Negative charged surface: 298.72  Volume: 417.5
  Hydrophobic surface: 662.873  Hydrophilic surface: 66.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.