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PUBCHEM-ZINC04202875

 MMsINC code: MMs03099133
Type: Ionized
Formula: C7H18N2+2
SMILES:   [NH2+]1CC(CCC1)CC[NH3+]
InChI:   InChI=1/C7H16N2/c8-4-3-7-2-1-5-9-6-7/h7,9H,1-6,8H2/p+2/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: 0.16946  SlogP: -1.4082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101292  Sterimol/B1: 2.64046  Sterimol/B2: 2.6945  Sterimol/B3: 3.15089
  Sterimol/B4: 4.61185  Sterimol/L: 11.2348 
 
 Surface and Volume Properties
  Accessible surface: 345.961  Positive charged surface: 329.508  Negative charged surface: 16.453  Volume: 155.125
  Hydrophobic surface: 214.966  Hydrophilic surface: 130.995
 
 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:


MMs03099132
PUBCHEM-ZINC04202875