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PHARMEK-ZINC01254964

 MMsINC code: MMs02619220
Type: Neutral
Formula: C16H30N+
SMILES:   [N+]1(CCCCC1)(CC1C(CC(=CC1C)C)C)C
InChI:   InChI=1/C16H30N/c1-13-10-14(2)16(15(3)11-13)12-17(4)8-6-5-7-9-17/h10,14-16H,5-9,11-12H2,1-4H3/q+1/t14-,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=281.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.423 g/mol  logS: -2.48309  SlogP: 3.8553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268764  Sterimol/B1: 2.13099  Sterimol/B2: 3.08447  Sterimol/B3: 4.89046
  Sterimol/B4: 7.26351  Sterimol/L: 12.7895 
 
 Surface and Volume Properties
  Accessible surface: 456.375  Positive charged surface: 360.948  Negative charged surface: 95.4269  Volume: 266.375
  Hydrophobic surface: 393.334  Hydrophilic surface: 63.041
 
 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: no related molecules available.