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CHEMBRIDGE-ZINC00301942

 MMsINC code: MMs00604103
Type: Neutral
Formula: C21H18N2O3
SMILES:   O1C=C(C(=O)c2cc(CC)c(OC)cc12)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C21H18N2O3/c1-3-14-9-17-20(10-19(14)25-2)26-13-18(21(17)24)15-11-22-23(12-15)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)=99.3372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -5.13926  SlogP: 4.05947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403666  Sterimol/B1: 2.03627  Sterimol/B2: 2.42988  Sterimol/B3: 5.36795
  Sterimol/B4: 6.24714  Sterimol/L: 18.9405 
 
 Surface and Volume Properties
  Accessible surface: 609.171  Positive charged surface: 372.255  Negative charged surface: 236.916  Volume: 335.5
  Hydrophobic surface: 525.894  Hydrophilic surface: 83.277
 
 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.