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ASINEX-ZINC04849715

 MMsINC code: MMs00380220
Type: Neutral
Formula: C20H28N6O
SMILES:   O=C(N)C1CCN(CC1)C(c1ccccc1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H28N6O/c21-19(27)16-11-13-25(14-12-16)18(15-7-3-1-4-8-15)20-22-23-24-26(20)17-9-5-2-6-10-17/h1,3-4,7-8,16-18H,2,5-6,9-14H2,(H2,21,27)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=52.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -2.7592  SlogP: 2.656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131181  Sterimol/B1: 2.56015  Sterimol/B2: 3.1161  Sterimol/B3: 5.43752
  Sterimol/B4: 9.76451  Sterimol/L: 15.801 
 
 Surface and Volume Properties
  Accessible surface: 611.083  Positive charged surface: 404.692  Negative charged surface: 173.303  Volume: 363.25
  Hydrophobic surface: 487.039  Hydrophilic surface: 124.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00380221
ASINEX-ZINC04849715