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PUBCHEM-ZINC05418421

 MMsINC code: MMs03262973
Type: Ionized
Formula: C16H37N2+
SMILES:   [NH2+](C(CCCCCC)CNCCCC)CCCC
InChI:   InChI=1/C16H36N2/c1-4-7-10-11-12-16(18-14-9-6-3)15-17-13-8-5-2/h16-18H,4-15H2,1-3H3/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=3.06158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.486 g/mol  logS: -3.77829  SlogP: 3.0786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791019  Sterimol/B1: 2.28688  Sterimol/B2: 3.44622  Sterimol/B3: 5.21829
  Sterimol/B4: 8.91539  Sterimol/L: 18.5286 
 
 Surface and Volume Properties
  Accessible surface: 636.239  Positive charged surface: 535.518  Negative charged surface: 100.721  Volume: 324.875
  Hydrophobic surface: 538.427  Hydrophilic surface: 97.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03262972
PUBCHEM-ZINC05418421