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CHEMBRIDGE-ZINC04169944

 MMsINC code: MMs00764340
Type: Neutral
Formula: C25H27NO2
SMILES:   Oc1cc(ccc1C(CC(=O)NC(Cc1ccccc1)C)c1ccccc1)C
InChI:   InChI=1/C25H27NO2/c1-18-13-14-22(24(27)15-18)23(21-11-7-4-8-12-21)17-25(28)26-19(2)16-20-9-5-3-6-10-20/h3-15,19,23,27H,16-17H2,1-2H3,(H,26,28)/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.496 g/mol  logS: -5.38541  SlogP: 4.96999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129389  Sterimol/B1: 2.87428  Sterimol/B2: 3.07746  Sterimol/B3: 5.11781
  Sterimol/B4: 9.83684  Sterimol/L: 15.7234 
 
 Surface and Volume Properties
  Accessible surface: 674.263  Positive charged surface: 414.625  Negative charged surface: 259.639  Volume: 390.5
  Hydrophobic surface: 596.353  Hydrophilic surface: 77.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.