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PUBCHEM-ZINC05848493

 MMsINC code: MMs03415243
Type: Ionized
Formula: C9H22N2+2
SMILES:   [NH2+]1CC(CCC1)CCCC[NH3+]
InChI:   InChI=1/C9H20N2/c10-6-2-1-4-9-5-3-7-11-8-9/h9,11H,1-8,10H2/p+2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.23408  SlogP: -0.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575236  Sterimol/B1: 2.57785  Sterimol/B2: 2.84902  Sterimol/B3: 3.21849
  Sterimol/B4: 4.56823  Sterimol/L: 13.6683 
 
 Surface and Volume Properties
  Accessible surface: 407.226  Positive charged surface: 386.101  Negative charged surface: 21.1255  Volume: 189.125
  Hydrophobic surface: 274.44  Hydrophilic surface: 132.786
 
 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:


MMs03415242
PUBCHEM-ZINC05848493