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PUBCHEM-ZINC05862522

MMsINC code: MMs03422508

Type: Neutral
Formula: C16H22N3O+
SMILES:   O=C(NCCC[n+]1cc[nH]c1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H21N3O/c1-13(2)14-4-6-15(7-5-14)16(20)18-8-3-10-19-11-9-17-12-19/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,18,20)/p+1

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Potential Energy
Epot(MMFF94)=51.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -3.50532  SlogP: 2.5121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413306  Sterimol/B1: 2.37887  Sterimol/B2: 2.56236  Sterimol/B3: 4.87027
  Sterimol/B4: 5.99837  Sterimol/L: 17.3217 
 
 Surface and Volume Properties
  Accessible surface: 565.244  Positive charged surface: 433.85  Negative charged surface: 131.394  Volume: 285.625
  Hydrophobic surface: 377.638  Hydrophilic surface: 187.606
 
 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.