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PUBCHEM-ZINC02898128

 MMsINC code: MMs02956009
Type: Ionized
Formula: C15H26NO+
SMILES:   O(CCC[NH2+]C(C)(C)C)c1c(cccc1C)C
InChI:   InChI=1/C15H25NO/c1-12-8-6-9-13(2)14(12)17-11-7-10-16-15(3,4)5/h6,8-9,16H,7,10-11H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.379 g/mol  logS: -2.68215  SlogP: 2.43424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633256  Sterimol/B1: 2.25381  Sterimol/B2: 2.60466  Sterimol/B3: 3.85891
  Sterimol/B4: 7.36574  Sterimol/L: 15.8863 
 
 Surface and Volume Properties
  Accessible surface: 529.776  Positive charged surface: 375.624  Negative charged surface: 154.152  Volume: 276.25
  Hydrophobic surface: 458.55  Hydrophilic surface: 71.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02956008
PUBCHEM-ZINC02898128