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PUBCHEM-ZINC01850555

 MMsINC code: MMs02825579
Type: Ionized
Formula: C8H22N2+2
SMILES:   [NH2+](C(CC[NH2+]CC)C)CC
InChI:   InChI=1/C8H20N2/c1-4-9-7-6-8(3)10-5-2/h8-10H,4-7H2,1-3H3/p+2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.278 g/mol  logS: -0.25904  SlogP: -1.0684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657022  Sterimol/B1: 2.59464  Sterimol/B2: 3.19109  Sterimol/B3: 3.69112
  Sterimol/B4: 5.07441  Sterimol/L: 13.3439 
 
 Surface and Volume Properties
  Accessible surface: 414.272  Positive charged surface: 347.476  Negative charged surface: 66.7957  Volume: 186.625
  Hydrophobic surface: 291.768  Hydrophilic surface: 122.504
 
 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:


MMs02825578
PUBCHEM-ZINC01850555