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PUBCHEM-ZINC05964439

 MMsINC code: MMs03464814
Type: Ionized
Formula: C9H18N+
SMILES:   [NH+](C)(C)C1CCC(=CC1)C
InChI:   InChI=1/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.25 g/mol  logS: -0.41471  SlogP: 0.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836419  Sterimol/B1: 2.67277  Sterimol/B2: 3.06693  Sterimol/B3: 3.58159
  Sterimol/B4: 3.74249  Sterimol/L: 11.1225 
 
 Surface and Volume Properties
  Accessible surface: 358.616  Positive charged surface: 305.685  Negative charged surface: 52.9317  Volume: 175
  Hydrophobic surface: 292.071  Hydrophilic surface: 66.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03464813
PUBCHEM-ZINC05964439