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NIH-ZINC04039239

 MMsINC code: MMs02528271
Type: Tautomer
Formula: C24H30N4O5
SMILES:   O=C1/C(=C(\O)/c2c(C)c([nH]c2C)C(OCC)=O)/C(N(CCCN(C)C)C1=O)c1
cccnc1
InChI:   InChI=1/C24H30N4O5/c1-6-33-24(32)19-14(2)17(15(3)26-19)21(29)18-20(16-9-7-10-25-13-16)28(23(31)22(18)30)12-8-11-27(4)5/h7,9-10,13,20,26,29H,6,8,11-12H2,1-5H3/b21-18+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.527 g/mol  logS: -2.48306  SlogP: 2.67214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754093  Sterimol/B1: 3.54981  Sterimol/B2: 4.10334  Sterimol/B3: 5.16733
  Sterimol/B4: 9.19936  Sterimol/L: 21.1312 
 
 Surface and Volume Properties
  Accessible surface: 767.262  Positive charged surface: 553.83  Negative charged surface: 213.432  Volume: 440.625
  Hydrophobic surface: 582.199  Hydrophilic surface: 185.063
 
 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:


MMs02528269
NIH-ZINC04039239