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COMGENEX-ZINC06724291

 MMsINC code: MMs01194933
Type: Neutral
Formula: C17H24N2O3
SMILES:   O(CC)c1c2cc(n(c2ccc1)CCC)C(=O)NCCOC
InChI:   InChI=1/C17H24N2O3/c1-4-10-19-14-7-6-8-16(22-5-2)13(14)12-15(19)17(20)18-9-11-21-3/h6-8,12H,4-5,9-11H2,1-3H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.91705  SlogP: 3.0926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466747  Sterimol/B1: 2.03038  Sterimol/B2: 2.55841  Sterimol/B3: 3.60656
  Sterimol/B4: 12.3905  Sterimol/L: 14.804 
 
 Surface and Volume Properties
  Accessible surface: 606.755  Positive charged surface: 453.432  Negative charged surface: 148.228  Volume: 310.875
  Hydrophobic surface: 515.834  Hydrophilic surface: 90.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.