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NCID-ZINC01579551

 MMsINC code: MMs02237351
Type: Neutral
Formula: C19H11NO2
SMILES:   O=C1C2=C(N(CC#C)C(=O)c3c2cccc3)c2c1cccc2
InChI:   InChI=1/C19H11NO2/c1-2-11-20-17-13-8-4-5-9-14(13)18(21)16(17)12-7-3-6-10-15(12)19(20)22/h1,3-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.302 g/mol  logS: -5.26868  SlogP: 2.84021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0528094  Sterimol/B1: 2.077  Sterimol/B2: 2.41152  Sterimol/B3: 4.40272
  Sterimol/B4: 8.43308  Sterimol/L: 13.8097 
 
 Surface and Volume Properties
  Accessible surface: 497.894  Positive charged surface: 245.324  Negative charged surface: 252.57  Volume: 272.875
  Hydrophobic surface: 409.058  Hydrophilic surface: 88.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.