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NCID-ZINC01641029

 MMsINC code: MMs02283068
Type: Tautomer
Formula: C9H24N2+2
SMILES:   [NH+](CCCC([NH3+])C)(CC)CC
InChI:   InChI=1/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3/p+2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.305 g/mol  logS: -0.51618  SlogP: -0.6783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123324  Sterimol/B1: 2.51679  Sterimol/B2: 2.81431  Sterimol/B3: 3.86781
  Sterimol/B4: 6.40916  Sterimol/L: 12.3957 
 
 Surface and Volume Properties
  Accessible surface: 427.101  Positive charged surface: 361.52  Negative charged surface: 65.5803  Volume: 203.875
  Hydrophobic surface: 289.788  Hydrophilic surface: 137.313
 
 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:


MMs02283067
NCID-ZINC01641029