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CHEMBRIDGE-ZINC04725245

 MMsINC code: MMs00780452
Type: Neutral
Formula: C26H27NO2
SMILES:   O=C1N(C2CCCCC2)C(=O)C2C1C(C=CC2c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27NO2/c28-25-23-21(18-10-4-1-5-11-18)16-17-22(19-12-6-2-7-13-19)24(23)26(29)27(25)20-14-8-3-9-15-20/h1-2,4-7,10-13,16-17,20-24H,3,8-9,14-15H2/t21-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.507 g/mol  logS: -5.23989  SlogP: 5.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181804  Sterimol/B1: 2.49212  Sterimol/B2: 3.37923  Sterimol/B3: 4.37768
  Sterimol/B4: 11.5359  Sterimol/L: 13.5692 
 
 Surface and Volume Properties
  Accessible surface: 612.769  Positive charged surface: 404.39  Negative charged surface: 208.379  Volume: 387.875
  Hydrophobic surface: 565.325  Hydrophilic surface: 47.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.