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CHEMDIV-ZINC04761000

 MMsINC code: MMs00948375
Type: Neutral
Formula: C28H25N3O4
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)Nc1cc2c(nc1)cccc2)c1ccc(OC)cc
1
InChI:   InChI=1/C28H25N3O4/c1-34-22-11-7-18(8-12-22)27-24(16-26(32)31(27)21-9-13-23(35-2)14-10-21)28(33)30-20-15-19-5-3-4-6-25(19)29-17-20/h3-15,17,24,27H,16H2,1-2H3,(H,30,33)/t24-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.525 g/mol  logS: -5.72185  SlogP: 5.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982076  Sterimol/B1: 2.42  Sterimol/B2: 2.53152  Sterimol/B3: 6.79997
  Sterimol/B4: 10.1067  Sterimol/L: 20.4356 
 
 Surface and Volume Properties
  Accessible surface: 752.063  Positive charged surface: 501.428  Negative charged surface: 244.939  Volume: 442.25
  Hydrophobic surface: 648.73  Hydrophilic surface: 103.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.