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APOLLO-ZINC02539008

 MMsINC code: MMs00053038
Type: Tautomer
Formula: C9H22N2+2
SMILES:   [NH2+]1CCC([NH+](CC)CC)CC1
InChI:   InChI=1/C9H20N2/c1-3-11(4-2)9-5-7-10-8-6-9/h9-10H,3-8H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.41339  SlogP: -1.3631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246092  Sterimol/B1: 2.47626  Sterimol/B2: 3.58275  Sterimol/B3: 3.65658
  Sterimol/B4: 6.37221  Sterimol/L: 10.5566 
 
 Surface and Volume Properties
  Accessible surface: 386.405  Positive charged surface: 337.269  Negative charged surface: 49.1365  Volume: 193.125
  Hydrophobic surface: 279.469  Hydrophilic surface: 106.936
 
 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:


MMs00053037
APOLLO-ZINC02539008