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PUBCHEM-ZINC05357922

 MMsINC code: MMs03247639
Type: Neutral
Formula: C21H20N2O2
SMILES:   o1nc(c2c1cccc2)C(CC#C)C(=O)NC(C)(C)c1ccccc1
InChI:   InChI=1/C21H20N2O2/c1-4-10-17(19-16-13-8-9-14-18(16)25-23-19)20(24)22-21(2,3)15-11-6-5-7-12-15/h1,5-9,11-14,17H,10H2,2-3H3,(H,22,24)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.403 g/mol  logS: -5.33588  SlogP: 4.29771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108799  Sterimol/B1: 2.52675  Sterimol/B2: 2.57142  Sterimol/B3: 5.77652
  Sterimol/B4: 7.23804  Sterimol/L: 17.011 
 
 Surface and Volume Properties
  Accessible surface: 605.081  Positive charged surface: 313.233  Negative charged surface: 289.363  Volume: 333
  Hydrophobic surface: 529.721  Hydrophilic surface: 75.36
 
 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.