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CHEMBRIDGE-ZINC04869189

 MMsINC code: MMs00807028
Type: Neutral
Formula: C24H20N2O2
SMILES:   OC1(c2c(N(Cc3cc(ccc3)C)C1=O)cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H20N2O2/c1-16-7-6-8-17(13-16)15-26-22-12-5-3-10-19(22)24(28,23(26)27)20-14-25-21-11-4-2-9-18(20)21/h2-14,25,28H,15H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.436 g/mol  logS: -5.70046  SlogP: 4.83692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336797  Sterimol/B1: 3.08413  Sterimol/B2: 5.61358  Sterimol/B3: 5.7816
  Sterimol/B4: 6.16144  Sterimol/L: 13.2237 
 
 Surface and Volume Properties
  Accessible surface: 573.061  Positive charged surface: 331.46  Negative charged surface: 239.018  Volume: 361.25
  Hydrophobic surface: 460.269  Hydrophilic surface: 112.792
 
 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.