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ASINEX-ZINC00378842

 MMsINC code: MMs00126741
Type: Neutral
Formula: C21H18N2O3
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]nc(c1)-c1c2c(ccc1O)cccc2
InChI:   InChI=1/C21H18N2O3/c1-25-19-10-8-14(11-20(19)26-2)16-12-17(23-22-16)21-15-6-4-3-5-13(15)7-9-18(21)24/h3-12,24H,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -6.22797  SlogP: 4.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489051  Sterimol/B1: 2.43705  Sterimol/B2: 2.77274  Sterimol/B3: 4.91437
  Sterimol/B4: 7.15887  Sterimol/L: 17.805 
 
 Surface and Volume Properties
  Accessible surface: 604.701  Positive charged surface: 394.398  Negative charged surface: 198.364  Volume: 331.5
  Hydrophobic surface: 497.056  Hydrophilic surface: 107.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.