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ASINEX-ZINC00238099

 MMsINC code: MMs00096365
Type: Neutral
Formula: C17H20N2O3
SMILES:   O(CC)c1cc(cc(OCC)c1)C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C17H20N2O3/c1-4-21-14-9-13(10-15(11-14)22-5-2)17(20)19-16-8-12(3)6-7-18-16/h6-11H,4-5H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.63709  SlogP: 3.43972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00981397  Sterimol/B1: 2.08912  Sterimol/B2: 2.46821  Sterimol/B3: 2.57443
  Sterimol/B4: 9.14281  Sterimol/L: 17.5972 
 
 Surface and Volume Properties
  Accessible surface: 596.908  Positive charged surface: 413.778  Negative charged surface: 183.13  Volume: 298.25
  Hydrophobic surface: 480.496  Hydrophilic surface: 116.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.