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CHEMBRIDGE-ZINC04980281

 MMsINC code: MMs00817748
Type: Neutral
Formula: C16H24N2O
SMILES:   O(C)c1cc(N2CCN(CC2)C\C(=C\C)\C)ccc1
InChI:   InChI=1/C16H24N2O/c1-4-14(2)13-17-8-10-18(11-9-17)15-6-5-7-16(12-15)19-3/h4-7,12H,8-11,13H2,1-3H3/b14-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -2.25298  SlogP: 2.7834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569807  Sterimol/B1: 2.39721  Sterimol/B2: 3.20705  Sterimol/B3: 3.68913
  Sterimol/B4: 6.61777  Sterimol/L: 16.0861 
 
 Surface and Volume Properties
  Accessible surface: 531.502  Positive charged surface: 407.197  Negative charged surface: 124.305  Volume: 284.75
  Hydrophobic surface: 491.791  Hydrophilic surface: 39.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00817749
CHEMBRIDGE-ZINC04980281