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NCID-ZINC05124591

 MMsINC code: MMs02443726
Type: Neutral
Formula: C16H30N2+2
SMILES:   [NH+](C)(C)C1CC(CC(C1=[NH2+])C=1CCC(CC=1)C)C
InChI:   InChI=1/C16H28N2/c1-11-5-7-13(8-6-11)14-9-12(2)10-15(16(14)17)18(3)4/h7,11-12,14-15,17H,5-6,8-10H2,1-4H3/p+2/t11-,12-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=73.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -3.59826  SlogP: 0.4921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176337  Sterimol/B1: 3.1742  Sterimol/B2: 3.67684  Sterimol/B3: 4.82793
  Sterimol/B4: 5.78529  Sterimol/L: 13.9379 
 
 Surface and Volume Properties
  Accessible surface: 513.181  Positive charged surface: 444.407  Negative charged surface: 68.7745  Volume: 290.875
  Hydrophobic surface: 377.221  Hydrophilic surface: 135.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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


MMs02443731
NCID-ZINC05124591


MMs02443729
NCID-ZINC05124591


MMs02443730
NCID-ZINC05124591


MMs02443728
NCID-ZINC05124591


MMs02443727
NCID-ZINC05124591