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SIAL-ZINC04800754

 MMsINC code: MMs03925947
Type: Ionized
Formula: C13H24N+
SMILES:   [NH+](CCC=1C2CC(CC=1)C2(C)C)(C)C
InChI:   InChI=1/C13H23N/c1-13(2)11-6-5-10(12(13)9-11)7-8-14(3)4/h5,11-12H,6-9H2,1-4H3/p+1/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=47.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -2.87501  SlogP: 1.5134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148871  Sterimol/B1: 2.16182  Sterimol/B2: 3.20047  Sterimol/B3: 5.17027
  Sterimol/B4: 5.34218  Sterimol/L: 12.2597 
 
 Surface and Volume Properties
  Accessible surface: 444.692  Positive charged surface: 320.736  Negative charged surface: 50.5183  Volume: 234.25
  Hydrophobic surface: 352.277  Hydrophilic surface: 92.415
 
 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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Parent related molecule:


MMs03925946
SIAL-ZINC04800754