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NCID-ZINC01578554

 MMsINC code: MMs02236548
Type: Neutral
Formula: C19H15NO2
SMILES:   O=C1C2=C(N(CCC)C(=O)c3c2cccc3)c2c1cccc2
InChI:   InChI=1/C19H15NO2/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/h3-10H,2,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -4.87901  SlogP: 3.617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358129  Sterimol/B1: 2.38368  Sterimol/B2: 2.44715  Sterimol/B3: 3.19371
  Sterimol/B4: 9.09554  Sterimol/L: 13.54 
 
 Surface and Volume Properties
  Accessible surface: 492.582  Positive charged surface: 278.068  Negative charged surface: 214.513  Volume: 280.5
  Hydrophobic surface: 400.82  Hydrophilic surface: 91.762
 
 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.