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PUBCHEM-ZINC05966348

 MMsINC code: MMs03466137
Type: Ionized
Formula: C9H18N+
SMILES:   [NH+]1(CCCC(CCC1)=C)C
InChI:   InChI=1/C9H17N/c1-9-5-3-7-10(2)8-4-6-9/h1,3-8H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.25 g/mol  logS: -0.59953  SlogP: 0.6313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.443506  Sterimol/B1: 2.946  Sterimol/B2: 3.95709  Sterimol/B3: 4.26407
  Sterimol/B4: 4.45731  Sterimol/L: 9.03523 
 
 Surface and Volume Properties
  Accessible surface: 348.67  Positive charged surface: 294.487  Negative charged surface: 54.183  Volume: 171.875
  Hydrophobic surface: 286.325  Hydrophilic surface: 62.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03466136
PUBCHEM-ZINC05966348