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PUBCHEM-ZINC02769092

 MMsINC code: MMs02920946
Type: Neutral
Formula: C27H26N2O3
SMILES:   O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)NC(CC)c1ccccc1
InChI:   InChI=1/C27H26N2O3/c1-4-22(18-10-6-5-7-11-18)29-27(30)21-17-24(28-23-13-9-8-12-20(21)23)19-14-15-25(31-2)26(16-19)32-3/h5-17,22H,4H2,1-3H3,(H,29,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.516 g/mol  logS: -6.91237  SlogP: 5.8956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488735  Sterimol/B1: 2.47628  Sterimol/B2: 5.37801  Sterimol/B3: 6.29075
  Sterimol/B4: 8.66827  Sterimol/L: 17.1069 
 
 Surface and Volume Properties
  Accessible surface: 736.444  Positive charged surface: 470.406  Negative charged surface: 254.312  Volume: 423
  Hydrophobic surface: 664.443  Hydrophilic surface: 72.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.