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CHEMSTAR-ZINC00065663

 MMsINC code: MMs01072667
Type: Neutral
Formula: C21H19NO3
SMILES:   O(C)c1ccc2c(cccc2)c1\C=N\c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H19NO3/c1-3-25-21(23)16-8-11-17(12-9-16)22-14-19-18-7-5-4-6-15(18)10-13-20(19)24-2/h4-14H,3H2,1-2H3/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -5.94682  SlogP: 4.7757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022601  Sterimol/B1: 2.53991  Sterimol/B2: 3.93168  Sterimol/B3: 4.35625
  Sterimol/B4: 7.53105  Sterimol/L: 18.6381 
 
 Surface and Volume Properties
  Accessible surface: 625.729  Positive charged surface: 397.929  Negative charged surface: 216.293  Volume: 331
  Hydrophobic surface: 551.653  Hydrophilic surface: 74.076
 
 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.