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CHEMDIV-ZINC04554133

 MMsINC code: MMs00936980
Type: Neutral
Formula: C26H24N2O2
SMILES:   OC1(c2c(N(Cc3cc(ccc3C)C)C1=O)cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H24N2O2/c1-16-12-13-17(2)19(14-16)15-28-23-11-7-5-9-21(23)26(30,25(28)29)24-18(3)27-22-10-6-4-8-20(22)24/h4-14,27,30H,15H2,1-3H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.48777  SlogP: 5.45376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234401  Sterimol/B1: 2.91392  Sterimol/B2: 4.65612  Sterimol/B3: 5.96688
  Sterimol/B4: 7.39716  Sterimol/L: 15.96 
 
 Surface and Volume Properties
  Accessible surface: 621.18  Positive charged surface: 378.475  Negative charged surface: 239.753  Volume: 392.125
  Hydrophobic surface: 541.66  Hydrophilic surface: 79.52
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.