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PUBCHEM-ZINC01474134

 MMsINC code: MMs02811412
Type: Neutral
Formula: C19H18N2O2
SMILES:   O(CC)c1cc(C)c(cc1)-c1nn(cc1C=O)-c1ccccc1
InChI:   InChI=1/C19H18N2O2/c1-3-23-17-9-10-18(14(2)11-17)19-15(13-22)12-21(20-19)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -4.79159  SlogP: 4.05892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0375179  Sterimol/B1: 2.63463  Sterimol/B2: 3.91353  Sterimol/B3: 4.29668
  Sterimol/B4: 6.3876  Sterimol/L: 18.4088 
 
 Surface and Volume Properties
  Accessible surface: 576.807  Positive charged surface: 328.377  Negative charged surface: 248.43  Volume: 307.625
  Hydrophobic surface: 463.286  Hydrophilic surface: 113.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.