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PUBCHEM-ZINC06887940

 MMsINC code: MMs03891098
Type: Neutral
Formula: C16H26N3O+
SMILES:   O=C(N1CC2(CC(CC1C2)(C)C)C)CC[n+]1cc[nH]c1
InChI:   InChI=1/C16H25N3O/c1-15(2)8-13-9-16(3,10-15)11-19(13)14(20)4-6-18-7-5-17-12-18/h5,7,12-13H,4,6,8-11H2,1-3H3/p+1/t13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=63.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.404 g/mol  logS: -2.22052  SlogP: 2.3859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13609  Sterimol/B1: 2.55212  Sterimol/B2: 2.78218  Sterimol/B3: 5.10922
  Sterimol/B4: 6.90968  Sterimol/L: 14.4718 
 
 Surface and Volume Properties
  Accessible surface: 526.931  Positive charged surface: 437.254  Negative charged surface: 89.6777  Volume: 288.625
  Hydrophobic surface: 345.73  Hydrophilic surface: 181.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.