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PUBCHEM-ZINC00602904

 MMsINC code: MMs02711526
Type: Neutral
Formula: C23H28N6O4
SMILES:   o1c(nnc1C(=O)C(NC(=O)CN1C(=NC=C(N)C1=O)c1ccccc1)C(C)C)C(C)(C
)C
InChI:   InChI=1/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=147.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.515 g/mol  logS: -4.79878  SlogP: 1.7797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769476  Sterimol/B1: 2.77873  Sterimol/B2: 3.16743  Sterimol/B3: 4.68771
  Sterimol/B4: 9.82711  Sterimol/L: 18.7402 
 
 Surface and Volume Properties
  Accessible surface: 748.729  Positive charged surface: 482.279  Negative charged surface: 266.45  Volume: 427.125
  Hydrophobic surface: 468.392  Hydrophilic surface: 280.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.