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PUBCHEM-ZINC04959831

 MMsINC code: MMs03186370
Type: Neutral
Formula: C28H28N2O2
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)CCc1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C28H28N2O2/c1-19(2)21-11-13-23(14-12-21)26(30-25(31)17-10-20-7-4-3-5-8-20)24-16-15-22-9-6-18-29-27(22)28(24)32/h3-9,11-16,18-19,26,32H,10,17H2,1-2H3,(H,30,31)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.74115  SlogP: 5.99767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986016  Sterimol/B1: 2.75522  Sterimol/B2: 4.09059  Sterimol/B3: 5.53635
  Sterimol/B4: 11.4081  Sterimol/L: 18.4351 
 
 Surface and Volume Properties
  Accessible surface: 756.04  Positive charged surface: 471.765  Negative charged surface: 279.148  Volume: 434.25
  Hydrophobic surface: 634.991  Hydrophilic surface: 121.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.