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NIH-ZINC04039418

 MMsINC code: MMs02528361
Type: Tautomer
Formula: C26H31N3O6
SMILES:   O(CC=C)c1ccc(cc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1
C)C(OC)=O
InChI:   InChI=1/C26H31N3O6/c1-7-14-35-18-10-8-17(9-11-18)22-20(24(31)25(32)29(22)13-12-28(4)5)23(30)19-15(2)21(26(33)34-6)27-16(19)3/h7-11,22,27,31H,1,12-14H2,2-6H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.549 g/mol  logS: -3.75883  SlogP: 3.21834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115426  Sterimol/B1: 4.7186  Sterimol/B2: 4.76239  Sterimol/B3: 5.06444
  Sterimol/B4: 10.5073  Sterimol/L: 19.52 
 
 Surface and Volume Properties
  Accessible surface: 808.467  Positive charged surface: 560.061  Negative charged surface: 248.406  Volume: 464.375
  Hydrophobic surface: 574.632  Hydrophilic surface: 233.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02528359
NIH-ZINC04039418