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ASINEX-ZINC04181510

 MMsINC code: MMs00315640
Type: Neutral
Formula: C16H24N4O4
SMILES:   O1CCN(CC1)c1cc(N2CCN(CC2)CCO)ccc1[N+](=O)[O-]
InChI:   InChI=1/C16H24N4O4/c21-10-7-17-3-5-18(6-4-17)14-1-2-15(20(22)23)16(13-14)19-8-11-24-12-9-19/h1-2,13,21H,3-12H2

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Potential Energy
Epot(MMFF94)=233.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.392 g/mol  logS: -2.1656  SlogP: 0.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794565  Sterimol/B1: 3.05502  Sterimol/B2: 3.62438  Sterimol/B3: 3.96688
  Sterimol/B4: 6.91041  Sterimol/L: 15.5147 
 
 Surface and Volume Properties
  Accessible surface: 577.588  Positive charged surface: 447.112  Negative charged surface: 130.476  Volume: 314.25
  Hydrophobic surface: 421.977  Hydrophilic surface: 155.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00315641
ASINEX-ZINC04181510