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IBS-ZINC04762731

 MMsINC code: MMs01891919
Type: Neutral
Formula: C15H28N+
SMILES:   [NH+]1(CCCCC1)CC1C(CC(=CC1C)C)C
InChI:   InChI=1/C15H27N/c1-12-9-13(2)15(14(3)10-12)11-16-7-5-4-6-8-16/h9,13-15H,4-8,10-11H2,1-3H3/p+1/t13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=25.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.396 g/mol  logS: -2.58908  SlogP: 2.2936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144839  Sterimol/B1: 2.28146  Sterimol/B2: 3.87361  Sterimol/B3: 4.63173
  Sterimol/B4: 5.55437  Sterimol/L: 13.8756 
 
 Surface and Volume Properties
  Accessible surface: 479.525  Positive charged surface: 384.988  Negative charged surface: 94.536  Volume: 263.5
  Hydrophobic surface: 422.266  Hydrophilic surface: 57.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01891920
IBS-ZINC04762731