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MAYBRIDGE-ZINC04362111

 MMsINC code: MMs02170789
Type: Neutral
Formula: C19H18N2O3
SMILES:   O1c2c(cc(cc2)/C(=N\OC(=O)c2ccccc2)/N)C=CC1(C)C
InChI:   InChI=1/C19H18N2O3/c1-19(2)11-10-14-12-15(8-9-16(14)23-19)17(20)21-24-18(22)13-6-4-3-5-7-13/h3-12H,1-2H3,(H2,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -5.26125  SlogP: 3.3481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177111  Sterimol/B1: 2.55027  Sterimol/B2: 3.45947  Sterimol/B3: 3.99823
  Sterimol/B4: 4.87445  Sterimol/L: 19.6312 
 
 Surface and Volume Properties
  Accessible surface: 586.597  Positive charged surface: 342.226  Negative charged surface: 244.37  Volume: 310.5
  Hydrophobic surface: 432.435  Hydrophilic surface: 154.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.