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NCID-ZINC01723591

 MMsINC code: MMs02347821
Type: Neutral
Formula: C13H21N
SMILES:   N#CCCC1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C13H21N/c1-12(2)10-6-7-13(12,3)11(9-10)5-4-8-14/h10-11H,4-7,9H2,1-3H3/t10-,11+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=77.0073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -5.12516  SlogP: 3.75258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340237  Sterimol/B1: 3.48052  Sterimol/B2: 3.77314  Sterimol/B3: 4.21994
  Sterimol/B4: 4.30607  Sterimol/L: 12.4915 
 
 Surface and Volume Properties
  Accessible surface: 406.836  Positive charged surface: 279.362  Negative charged surface: 127.474  Volume: 218.375
  Hydrophobic surface: 276.172  Hydrophilic surface: 130.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.