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CHEMBRIDGE-ZINC02489805

 MMsINC code: MMs00710695
Type: Neutral
Formula: C13H24N2
SMILES:   N1(CCCN(CC1)C)CC1CCC=CC1
InChI:   InChI=1/C13H24N2/c1-14-8-5-9-15(11-10-14)12-13-6-3-2-4-7-13/h2-3,13H,4-12H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=49.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.349 g/mol  logS: -0.74698  SlogP: 1.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12977  Sterimol/B1: 2.37527  Sterimol/B2: 3.34784  Sterimol/B3: 4.49041
  Sterimol/B4: 5.59924  Sterimol/L: 13.5219 
 
 Surface and Volume Properties
  Accessible surface: 449.1  Positive charged surface: 388.284  Negative charged surface: 60.8162  Volume: 236.625
  Hydrophobic surface: 417.461  Hydrophilic surface: 31.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00710696
CHEMBRIDGE-ZINC02489805