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NCID-ZINC04896219

 MMsINC code: MMs02413337
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+/m1/s1

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Potential Energy
Epot(MMFF94)=94.7315 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: 0.349909  Sterimol/B1: 2.37143  Sterimol/B2: 2.37651  Sterimol/B3: 5.42184
  Sterimol/B4: 5.63406  Sterimol/L: 11.798 
 
 Surface and Volume Properties
  Accessible surface: 404.53  Positive charged surface: 279.471  Negative charged surface: 125.059  Volume: 219
  Hydrophobic surface: 275.672  Hydrophilic surface: 128.858
 
 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.