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PUBCHEM-ZINC05832888

 MMsINC code: MMs03406408
Type: Ionized
Formula: C9H24N2+2
SMILES:   [NH+](CC([NH3+])C)(CCC)CCC
InChI:   InChI=1/C9H22N2/c1-4-6-11(7-5-2)8-9(3)10/h9H,4-8,10H2,1-3H3/p+2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.305 g/mol  logS: -0.51618  SlogP: -0.6783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176538  Sterimol/B1: 2.54197  Sterimol/B2: 3.18713  Sterimol/B3: 3.57871
  Sterimol/B4: 7.21996  Sterimol/L: 12.2168 
 
 Surface and Volume Properties
  Accessible surface: 420.744  Positive charged surface: 349.755  Negative charged surface: 70.9887  Volume: 203
  Hydrophobic surface: 283.41  Hydrophilic surface: 137.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03406407
PUBCHEM-ZINC05832888