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CHEMDIV-ZINC04884681

 MMsINC code: MMs00960954
Type: Neutral
Formula: C24H21N3O4
SMILES:   o1cccc1C1n2c3c(nc2NC(C)=C1C(OCc1ccc(OC)cc1)=O)cccc3
InChI:   InChI=1/C24H21N3O4/c1-15-21(23(28)31-14-16-9-11-17(29-2)12-10-16)22(20-8-5-13-30-20)27-19-7-4-3-6-18(19)26-24(27)25-15/h3-13,22H,14H2,1-2H3,(H,25,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -6.57987  SlogP: 5.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706555  Sterimol/B1: 2.38878  Sterimol/B2: 3.38132  Sterimol/B3: 4.66741
  Sterimol/B4: 9.02644  Sterimol/L: 19.3781 
 
 Surface and Volume Properties
  Accessible surface: 673.816  Positive charged surface: 410.17  Negative charged surface: 263.647  Volume: 390.25
  Hydrophobic surface: 564.937  Hydrophilic surface: 108.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.