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ASINEX-ZINC00305868

MMsINC code: MMs00114978

Type: Neutral
Formula: C17H19NO2
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C17H19NO2/c1-3-20-16-11-9-14(10-12-16)13(2)18-17(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.00371  SlogP: 3.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458779  Sterimol/B1: 3.03717  Sterimol/B2: 3.25968  Sterimol/B3: 3.89631
  Sterimol/B4: 6.65949  Sterimol/L: 17.0883 
 
 Surface and Volume Properties
  Accessible surface: 543.162  Positive charged surface: 324.512  Negative charged surface: 218.65  Volume: 281.75
  Hydrophobic surface: 460.383  Hydrophilic surface: 82.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.