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PUBCHEM-ZINC05964832

 MMsINC code: MMs03465211
Type: Ionized
Formula: C7H20N2+2
SMILES:   [NH3+]CC(CC)(CC)C[NH3+]
InChI:   InChI=1/C7H18N2/c1-3-7(4-2,5-8)6-9/h3-6,8-9H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.251 g/mol  logS: -0.56023  SlogP: -0.7234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350968  Sterimol/B1: 2.84107  Sterimol/B2: 3.32362  Sterimol/B3: 4.63263
  Sterimol/B4: 4.63356  Sterimol/L: 9.78168 
 
 Surface and Volume Properties
  Accessible surface: 339.073  Positive charged surface: 294.523  Negative charged surface: 44.55  Volume: 165.375
  Hydrophobic surface: 181.596  Hydrophilic surface: 157.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs03465210
PUBCHEM-ZINC05964832