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CHEMBRIDGE-ZINC04820703

 MMsINC code: MMs00792874
Type: Neutral
Formula: C26H30N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)Nc1ccccc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C26H30N2O2/c29-24(27-22-9-5-2-6-10-22)23(14-18-7-3-1-4-8-18)28-25(30)26-15-19-11-20(16-26)13-21(12-19)17-26/h1-10,19-21,23H,11-17H2,(H,27,29)(H,28,30)/t19-,20+,21-,23-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -6.98678  SlogP: 4.56897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746449  Sterimol/B1: 2.47254  Sterimol/B2: 3.7469  Sterimol/B3: 4.09023
  Sterimol/B4: 9.81189  Sterimol/L: 16.9745 
 
 Surface and Volume Properties
  Accessible surface: 654.046  Positive charged surface: 431.854  Negative charged surface: 222.192  Volume: 402.625
  Hydrophobic surface: 606.047  Hydrophilic surface: 47.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.