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PUBCHEM-ZINC06495268

 MMsINC code: MMs03767885
Type: Ionized
Formula: C9H22N2+2
SMILES:   [NH3+]C1C(CC(CC1[NH3+])C)(C)C
InChI:   InChI=1/C9H20N2/c1-6-4-7(10)8(11)9(2,3)5-6/h6-8H,4-5,10-11H2,1-3H3/p+2/t6-,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.79916  SlogP: -0.3365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27144  Sterimol/B1: 3.38591  Sterimol/B2: 3.69615  Sterimol/B3: 4.04313
  Sterimol/B4: 5.3267  Sterimol/L: 9.81613 
 
 Surface and Volume Properties
  Accessible surface: 373.303  Positive charged surface: 319.642  Negative charged surface: 53.6605  Volume: 189.125
  Hydrophobic surface: 215.37  Hydrophilic surface: 157.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs03767884
PUBCHEM-ZINC06495268