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CHEMBRIDGE-ZINC02846114

 MMsINC code: MMs00725918
Type: Ionized
Formula: C17H27N2O2+
SMILES:   O(CCCC[NH+]1CCN(CC1)C)c1ccccc1C(=O)C
InChI:   InChI=1/C17H26N2O2/c1-15(20)16-7-3-4-8-17(16)21-14-6-5-9-19-12-10-18(2)11-13-19/h3-4,7-8H,5-6,9-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.415 g/mol  logS: -2.0713  SlogP: 0.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555092  Sterimol/B1: 2.31455  Sterimol/B2: 3.87908  Sterimol/B3: 3.88671
  Sterimol/B4: 7.66989  Sterimol/L: 18.418 
 
 Surface and Volume Properties
  Accessible surface: 591.99  Positive charged surface: 469.754  Negative charged surface: 122.235  Volume: 316
  Hydrophobic surface: 530.843  Hydrophilic surface: 61.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00725917
CHEMBRIDGE-ZINC02846114