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AURORAFEINCHEMIE-ZINC01321742

 MMsINC code: MMs00448333
Type: Neutral
Formula: C16H28N+
SMILES:   [N+]1(CCCCC1)(CC=1C2CC(CC=1)C2(C)C)C
InChI:   InChI=1/C16H28N/c1-16(2)14-8-7-13(15(16)11-14)12-17(3)9-5-4-6-10-17/h7,14-15H,4-6,8-12H2,1-3H3/q+1/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=90.2565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.407 g/mol  logS: -3.3278  SlogP: 3.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174611  Sterimol/B1: 2.22568  Sterimol/B2: 3.6738  Sterimol/B3: 4.51897
  Sterimol/B4: 5.37799  Sterimol/L: 13.1476 
 
 Surface and Volume Properties
  Accessible surface: 457.435  Positive charged surface: 326.779  Negative charged surface: 71.7915  Volume: 266.875
  Hydrophobic surface: 395.474  Hydrophilic surface: 61.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.