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CHEMSTAR-ZINC04046305

 MMsINC code: MMs01089661
Type: Tautomer
Formula: C29H34N2O4
SMILES:   O(CCOC(=O)C1C(C2=C(N=C1C)CC(CC2=O)(C)C)c1ccc(N(C)C)cc1)c1ccc
cc1
InChI:   InChI=1/C29H34N2O4/c1-19-25(28(33)35-16-15-34-22-9-7-6-8-10-22)26(20-11-13-21(14-12-20)31(4)5)27-23(30-19)17-29(2,3)18-24(27)32/h6-14,25-26H,15-18H2,1-5H3/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.601 g/mol  logS: -5.87077  SlogP: 5.1923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0985088  Sterimol/B1: 2.36696  Sterimol/B2: 6.02376  Sterimol/B3: 6.11557
  Sterimol/B4: 8.97934  Sterimol/L: 18.6151 
 
 Surface and Volume Properties
  Accessible surface: 791.713  Positive charged surface: 563.277  Negative charged surface: 228.437  Volume: 472.75
  Hydrophobic surface: 697.298  Hydrophilic surface: 94.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01089657
CHEMSTAR-ZINC04046305