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PUBCHEM-ZINC06050196

 MMsINC code: MMs03514807
Type: Ionized
Formula: C17H25N2O2+
SMILES:   O(NC=1CC([NH+](C)C(C=1)(C)C)(C)C)C(=O)c1ccccc1
InChI:   InChI=1/C17H24N2O2/c1-16(2)11-14(12-17(3,4)19(16)5)18-21-15(20)13-9-7-6-8-10-13/h6-11,18H,12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -3.24837  SlogP: 1.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842558  Sterimol/B1: 2.48381  Sterimol/B2: 3.69785  Sterimol/B3: 3.87313
  Sterimol/B4: 6.62052  Sterimol/L: 15.6955 
 
 Surface and Volume Properties
  Accessible surface: 552.089  Positive charged surface: 365.663  Negative charged surface: 186.426  Volume: 307
  Hydrophobic surface: 414.732  Hydrophilic surface: 137.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03514806
PUBCHEM-ZINC06050196