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CHEMBRIDGE-ZINC04459784

 MMsINC code: MMs00769609
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2
InChI:   InChI=1/C28H28N2O2/c1-28(2)16-24-26(25(31)17-28)27(30-23-11-7-6-10-22(23)29-24)20-12-14-21(15-13-20)32-18-19-8-4-3-5-9-19/h3-15,27,29-30H,16-18H2,1-2H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.77002  SlogP: 6.8494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143458  Sterimol/B1: 2.4456  Sterimol/B2: 3.27781  Sterimol/B3: 6.49737
  Sterimol/B4: 9.67505  Sterimol/L: 17.5583 
 
 Surface and Volume Properties
  Accessible surface: 693.471  Positive charged surface: 453.045  Negative charged surface: 240.426  Volume: 425.25
  Hydrophobic surface: 587.668  Hydrophilic surface: 105.803
 
 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.