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SPECS-ZINC04666487

 MMsINC code: MMs03942734
Type: Neutral
Formula: C17H19NO2
SMILES:   OCC(NC(=O)c1ccc(cc1)-c1ccccc1)CC
InChI:   InChI=1/C17H19NO2/c1-2-16(12-19)18-17(20)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16,19H,2,12H2,1H3,(H,18,20)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.28383  SlogP: 2.8543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602526  Sterimol/B1: 2.28496  Sterimol/B2: 2.45031  Sterimol/B3: 5.76403
  Sterimol/B4: 6.08517  Sterimol/L: 16.5234 
 
 Surface and Volume Properties
  Accessible surface: 529.458  Positive charged surface: 313.006  Negative charged surface: 205.06  Volume: 276.875
  Hydrophobic surface: 431.619  Hydrophilic surface: 97.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.