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PUBCHEM-ZINC04878990

 MMsINC code: MMs03181310
Type: Neutral
Formula: C22H26N4O4
SMILES:   OC(C(O)C(O)C(O)c1[nH]c2cc(C)c(cc2n1)C)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H26N4O4/c1-9-5-13-14(6-10(9)2)24-21(23-13)19(29)17(27)18(28)20(30)22-25-15-7-11(3)12(4)8-16(15)26-22/h5-8,17-20,27-30H,1-4H3,(H,23,24)(H,25,26)/t17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -4.7149  SlogP: 2.35268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338316  Sterimol/B1: 2.99403  Sterimol/B2: 3.07739  Sterimol/B3: 4.69588
  Sterimol/B4: 4.85282  Sterimol/L: 21.8992 
 
 Surface and Volume Properties
  Accessible surface: 695.717  Positive charged surface: 441.779  Negative charged surface: 253.938  Volume: 386.5
  Hydrophobic surface: 510.537  Hydrophilic surface: 185.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.