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PUBCHEM-ZINC06130753

 MMsINC code: MMs03551460
Type: Neutral
Formula: C16H18N3O2+
SMILES:   o1c2c(cccc2)c(C)c1C(=O)NCCC[n+]1cc[nH]c1
InChI:   InChI=1/C16H17N3O2/c1-12-13-5-2-3-6-14(13)21-15(12)16(20)18-7-4-9-19-10-8-17-11-19/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,18,20)/p+1

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Potential Energy
Epot(MMFF94)=45.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -3.75968  SlogP: 2.44332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268936  Sterimol/B1: 2.01717  Sterimol/B2: 3.58124  Sterimol/B3: 3.59161
  Sterimol/B4: 7.46859  Sterimol/L: 17.7802 
 
 Surface and Volume Properties
  Accessible surface: 553.932  Positive charged surface: 419.576  Negative charged surface: 128.428  Volume: 278.875
  Hydrophobic surface: 400.384  Hydrophilic surface: 153.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: no related molecules available.