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PUBCHEM-ZINC03874558

 MMsINC code: MMs03082445
Type: Neutral
Formula: C23H30N6O4
SMILES:   o1c(nnc1C(O)C(NC(=O)CN1C(=NC=C(N)C1=O)c1ccccc1)C(C)C)C(C)(C)
C
InChI:   InChI=1/C23H30N6O4/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/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=146.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.531 g/mol  logS: -4.26489  SlogP: 1.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118345  Sterimol/B1: 2.27032  Sterimol/B2: 2.39911  Sterimol/B3: 6.56361
  Sterimol/B4: 11.2675  Sterimol/L: 16.6338 
 
 Surface and Volume Properties
  Accessible surface: 721.554  Positive charged surface: 491.302  Negative charged surface: 230.251  Volume: 432.5
  Hydrophobic surface: 451.526  Hydrophilic surface: 270.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.