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PUBCHEM-ZINC05751161

 MMsINC code: MMs03370645
Type: Neutral
Formula: C13H24N3O2+
SMILES:   O(C(CC(C)(C)C)C)Cn1cc[n+](C)c1\C=N\O
InChI:   InChI=1/C13H23N3O2/c1-11(8-13(2,3)4)18-10-16-7-6-15(5)12(16)9-14-17/h6-7,9,11H,8,10H2,1-5H3/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=80.9449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -1.65587  SlogP: 2.5451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145669  Sterimol/B1: 2.13754  Sterimol/B2: 2.42328  Sterimol/B3: 6.05791
  Sterimol/B4: 6.46022  Sterimol/L: 14.177 
 
 Surface and Volume Properties
  Accessible surface: 512.179  Positive charged surface: 411.696  Negative charged surface: 100.482  Volume: 269.875
  Hydrophobic surface: 294.485  Hydrophilic surface: 217.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.