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ASINEX-ZINC04190693

 MMsINC code: MMs00316799
Type: Neutral
Formula: C18H25N5O2
SMILES:   O1CCN(CC1)C(c1ccc(O)cc1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C18H25N5O2/c24-16-8-6-14(7-9-16)17(22-10-12-25-13-11-22)18-19-20-21-23(18)15-4-2-1-3-5-15/h6-9,15,17,24H,1-5,10-13H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=77.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -2.10131  SlogP: 2.4965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160284  Sterimol/B1: 4.22635  Sterimol/B2: 4.47954  Sterimol/B3: 5.25392
  Sterimol/B4: 7.5259  Sterimol/L: 13.1478 
 
 Surface and Volume Properties
  Accessible surface: 570.625  Positive charged surface: 399.292  Negative charged surface: 138.708  Volume: 333.125
  Hydrophobic surface: 480.686  Hydrophilic surface: 89.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00316800
ASINEX-ZINC04190693