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ASINEX-ZINC04212292

 MMsINC code: MMs00317818
Type: Neutral
Formula: C20H26N6O3
SMILES:   OC1CCN(CC1)C(C1=Cc2c(NC1=O)c(ccc2)C)c1nnnn1CCOC
InChI:   InChI=1/C20H26N6O3/c1-13-4-3-5-14-12-16(20(28)21-17(13)14)18(25-8-6-15(27)7-9-25)19-22-23-24-26(19)10-11-29-2/h3-5,12,15,18,27H,6-11H2,1-2H3,(H,21,28)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=77.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.467 g/mol  logS: -2.21993  SlogP: 1.52332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185311  Sterimol/B1: 2.35551  Sterimol/B2: 2.75253  Sterimol/B3: 6.03211
  Sterimol/B4: 10.3989  Sterimol/L: 14.4212 
 
 Surface and Volume Properties
  Accessible surface: 645.833  Positive charged surface: 438.509  Negative charged surface: 175.877  Volume: 372.875
  Hydrophobic surface: 512.906  Hydrophilic surface: 132.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules


MMs00317819
ASINEX-ZINC04212292