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PUBCHEM-ZINC02117982

 MMsINC code: MMs02873620
Type: Neutral
Formula: C29H25NO2
SMILES:   OC1(N(Cc2ccccc2)C(=O)c2c1cccc2)C(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C29H25NO2/c31-28-25-18-10-11-19-26(25)29(32,30(28)21-23-14-6-2-7-15-23)27(24-16-8-3-9-17-24)20-22-12-4-1-5-13-22/h1-19,27,32H,20-21H2/t27-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.524 g/mol  logS: -6.70204  SlogP: 6.09207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152129  Sterimol/B1: 3.54226  Sterimol/B2: 4.06521  Sterimol/B3: 5.39287
  Sterimol/B4: 8.86964  Sterimol/L: 16.1411 
 
 Surface and Volume Properties
  Accessible surface: 646.931  Positive charged surface: 378.333  Negative charged surface: 268.598  Volume: 419.75
  Hydrophobic surface: 597.732  Hydrophilic surface: 49.199
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.