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PUBCHEM-ZINC01456056

MMsINC code: MMs02807547

Type: Neutral
Formula: C17H19NO2
SMILES:   O(CC(NC(=O)c1ccc(cc1)-c1ccccc1)C)C
InChI:   InChI=1/C17H19NO2/c1-13(12-20-2)18-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.42724  SlogP: 3.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217439  Sterimol/B1: 2.17774  Sterimol/B2: 3.14418  Sterimol/B3: 4.31097
  Sterimol/B4: 6.04276  Sterimol/L: 17.1649 
 
 Surface and Volume Properties
  Accessible surface: 536.559  Positive charged surface: 340.535  Negative charged surface: 187.434  Volume: 280
  Hydrophobic surface: 479.977  Hydrophilic surface: 56.582
 
 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.