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NCID-ZINC04808176

 MMsINC code: MMs02409155
Type: Neutral
Formula: C14H27N2+
SMILES:   [NH+](=C(/NC1CCCCC1)\C)/C1CCCCC1
InChI:   InChI=1/C14H26N2/c1-12(15-13-8-4-2-5-9-13)16-14-10-6-3-7-11-14/h13-14H,2-11H2,1H3,(H,15,16)/p+1

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Potential Energy
Epot(MMFF94)=-0.114775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.384 g/mol  logS: -2.78313  SlogP: 1.7404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11454  Sterimol/B1: 2.23743  Sterimol/B2: 3.24343  Sterimol/B3: 4.15793
  Sterimol/B4: 6.67953  Sterimol/L: 14.2298 
 
 Surface and Volume Properties
  Accessible surface: 495.235  Positive charged surface: 411.853  Negative charged surface: 83.3825  Volume: 259.375
  Hydrophobic surface: 477.474  Hydrophilic surface: 17.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs02409156
NCID-ZINC04808176