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CHEMSTAR-ZINC04108241

MMsINC code: MMs01103082

Type: Neutral
Formula: C21H16N2O3
SMILES:   O(C(=O)c1ccccc1)c1ccc(cc1)C1N=C(O)c2c(N1)cccc2
InChI:   InChI=1/C21H16N2O3/c24-20-17-8-4-5-9-18(17)22-19(23-20)14-10-12-16(13-11-14)26-21(25)15-6-2-1-3-7-15/h1-13,19,22H,(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.37 g/mol  logS: -5.15704  SlogP: 4.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113051  Sterimol/B1: 4.27609  Sterimol/B2: 4.59747  Sterimol/B3: 4.64555
  Sterimol/B4: 5.30961  Sterimol/L: 15.8523 
 
 Surface and Volume Properties
  Accessible surface: 597.279  Positive charged surface: 342.352  Negative charged surface: 254.927  Volume: 325.25
  Hydrophobic surface: 478.352  Hydrophilic surface: 118.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.