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SIAL-ZINC02168166

 MMsINC code: MMs03914058
Type: Ionized
Formula: C16H33N2O+
SMILES:   O=C(N(C(CCCC(C)C)C)C)C[NH+]1CCCCC1
InChI:   InChI=1/C16H32N2O/c1-14(2)9-8-10-15(3)17(4)16(19)13-18-11-6-5-7-12-18/h14-15H,5-13H2,1-4H3/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=29.4271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.453 g/mol  logS: -3.20184  SlogP: 1.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912395  Sterimol/B1: 2.75478  Sterimol/B2: 3.39652  Sterimol/B3: 3.73388
  Sterimol/B4: 8.33774  Sterimol/L: 15.4424 
 
 Surface and Volume Properties
  Accessible surface: 571.369  Positive charged surface: 469.241  Negative charged surface: 102.127  Volume: 315.375
  Hydrophobic surface: 477.371  Hydrophilic surface: 93.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03914057
SIAL-ZINC02168166