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COMGENEX-ZINC06713296

 MMsINC code: MMs01192338
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NC(C)c1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C27H28N2O2/c1-19(20-9-5-4-6-10-20)28-27(30)17-24(21-13-15-22(31-3)16-14-21)25-18-29(2)26-12-8-7-11-23(25)26/h4-16,18-19,24H,17H2,1-3H3,(H,28,30)/t19-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.44626  SlogP: 6.041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189097  Sterimol/B1: 2.11898  Sterimol/B2: 5.06232  Sterimol/B3: 7.55398
  Sterimol/B4: 8.29704  Sterimol/L: 17.8415 
 
 Surface and Volume Properties
  Accessible surface: 747.61  Positive charged surface: 489.87  Negative charged surface: 254.454  Volume: 424.25
  Hydrophobic surface: 693.438  Hydrophilic surface: 54.172
 
 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: 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.