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ACROSORGANICS-ZINC01845869

 MMsINC code: MMs00012031
Type: Neutral
Formula: C15H34N+
SMILES:   [NH+](CCC(C)C)(CCC(C)C)CCC(C)C
InChI:   InChI=1/C15H33N/c1-13(2)7-10-16(11-8-14(3)4)12-9-15(5)6/h13-15H,7-12H2,1-6H3/p+1

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Potential Energy
Epot(MMFF94)=22.8587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.444 g/mol  logS: -4.1423  SlogP: 3.0096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146137  Sterimol/B1: 2.42903  Sterimol/B2: 3.10616  Sterimol/B3: 4.7457
  Sterimol/B4: 7.95948  Sterimol/L: 14.5732 
 
 Surface and Volume Properties
  Accessible surface: 554.168  Positive charged surface: 436.264  Negative charged surface: 117.904  Volume: 293.75
  Hydrophobic surface: 427.336  Hydrophilic surface: 126.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00012032
ACROSORGANICS-ZINC01845869