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AURORAFEINCHEMIE-ZINC01321741

 MMsINC code: MMs00448332
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-/m1/s1

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Potential Energy
Epot(MMFF94)=91.5031 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: 0.171239  Sterimol/B1: 2.51318  Sterimol/B2: 3.3424  Sterimol/B3: 4.77509
  Sterimol/B4: 5.13797  Sterimol/L: 12.8317 
 
 Surface and Volume Properties
  Accessible surface: 457.337  Positive charged surface: 326.759  Negative charged surface: 72.7605  Volume: 268.5
  Hydrophobic surface: 394.091  Hydrophilic surface: 63.246
 
 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.