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NCID-ZINC05742837

 MMsINC code: MMs02493713
Type: Neutral
Formula: C16H30N2+2
SMILES:   [NH+]1(CCCCC1C)CC#CC[NH+]1CCCCC1C
InChI:   InChI=1/C16H28N2/c1-15-9-3-5-11-17(15)13-7-8-14-18-12-6-4-10-16(18)2/h15-16H,3-6,9-14H2,1-2H3/p+2/t15-,16+

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Potential Energy
Epot(MMFF94)=19.4494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -2.4285  SlogP: -0.095592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911166  Sterimol/B1: 2.02941  Sterimol/B2: 3.00259  Sterimol/B3: 4.69604
  Sterimol/B4: 6.66078  Sterimol/L: 15.4112 
 
 Surface and Volume Properties
  Accessible surface: 544.718  Positive charged surface: 459.95  Negative charged surface: 84.7682  Volume: 297.75
  Hydrophobic surface: 458.707  Hydrophilic surface: 86.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02493714
NCID-ZINC05742837