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MAYBRIDGE-ZINC04390693

 MMsINC code: MMs02174289
Type: Neutral
Formula: C20H18N2O3
SMILES:   o1c(-c2ccccc2)c(cc1C)/C(=N/OC(=O)c1ccccc1C)/N
InChI:   InChI=1/C20H18N2O3/c1-13-8-6-7-11-16(13)20(23)25-22-19(21)17-12-14(2)24-18(17)15-9-4-3-5-10-15/h3-12H,1-2H3,(H2,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -6.70937  SlogP: 4.04074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578793  Sterimol/B1: 2.50053  Sterimol/B2: 3.94975  Sterimol/B3: 5.09832
  Sterimol/B4: 8.29996  Sterimol/L: 15.7311 
 
 Surface and Volume Properties
  Accessible surface: 612.047  Positive charged surface: 350.812  Negative charged surface: 261.235  Volume: 324.125
  Hydrophobic surface: 526.443  Hydrophilic surface: 85.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.