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CHEMBRIDGE-ZINC05013832

 MMsINC code: MMs00826590
Type: Ionized
Formula: C15H23N2O2+
SMILES:   O(CC[NH+]1CCN(CC1)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C15H22N2O2/c1-13(18)14-4-3-5-15(12-14)19-11-10-17-8-6-16(2)7-9-17/h3-5,12H,6-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -1.66776  SlogP: 0.0983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811937  Sterimol/B1: 2.47259  Sterimol/B2: 3.79744  Sterimol/B3: 3.87014
  Sterimol/B4: 6.13956  Sterimol/L: 16.0043 
 
 Surface and Volume Properties
  Accessible surface: 542.632  Positive charged surface: 425.08  Negative charged surface: 117.552  Volume: 278.5
  Hydrophobic surface: 476.206  Hydrophilic surface: 66.426
 
 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:


MMs00826589
CHEMBRIDGE-ZINC05013832