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PUBCHEM-ZINC06358047

 MMsINC code: MMs03684404
Type: Ionized
Formula: C13H28N3+
SMILES:   [NH3+]C(CC(C)C)CN1C2N(CCC2)CCC1
InChI:   InChI=1/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/p+1/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=1.49209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.388 g/mol  logS: -1.39643  SlogP: 0.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794902  Sterimol/B1: 3.13741  Sterimol/B2: 3.34323  Sterimol/B3: 3.3529
  Sterimol/B4: 6.04579  Sterimol/L: 13.9867 
 
 Surface and Volume Properties
  Accessible surface: 484.859  Positive charged surface: 418.187  Negative charged surface: 66.6721  Volume: 259.25
  Hydrophobic surface: 406.78  Hydrophilic surface: 78.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03684403
PUBCHEM-ZINC06358047