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NCID-ZINC01683332

 MMsINC code: MMs02316941
Type: Tautomer
Formula: C12H32N3+3
SMILES:   [NH+](CCCC([NH2+]CCC[NH3+])C)(CC)CC
InChI:   InChI=1/C12H29N3/c1-4-15(5-2)11-6-8-12(3)14-10-7-9-13/h12,14H,4-11,13H2,1-3H3/p+3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=39.8853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.409 g/mol  logS: -0.4605  SlogP: -1.7248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117318  Sterimol/B1: 2.46093  Sterimol/B2: 3.33409  Sterimol/B3: 6.36858
  Sterimol/B4: 6.71669  Sterimol/L: 14.6139 
 
 Surface and Volume Properties
  Accessible surface: 544.546  Positive charged surface: 474.261  Negative charged surface: 70.2849  Volume: 271.75
  Hydrophobic surface: 369.691  Hydrophilic surface: 174.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs02316940
NCID-ZINC01683332