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PUBCHEM-ZINC05814055

 MMsINC code: MMs03395028
Type: Neutral
Formula: C19H23N3O4
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H23N3O4/c23-17(15-26-19-9-5-4-8-18(19)22(24)25)14-20-10-12-21(13-11-20)16-6-2-1-3-7-16/h1-9,17,23H,10-15H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=184.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -3.79143  SlogP: 2.1567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241581  Sterimol/B1: 3.3947  Sterimol/B2: 3.54779  Sterimol/B3: 4.28354
  Sterimol/B4: 4.92168  Sterimol/L: 20.3592 
 
 Surface and Volume Properties
  Accessible surface: 629.193  Positive charged surface: 392.274  Negative charged surface: 236.919  Volume: 339.25
  Hydrophobic surface: 501.074  Hydrophilic surface: 128.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03395029
PUBCHEM-ZINC05814055