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NCID-ZINC01567140

 MMsINC code: MMs02228232
Type: Neutral
Formula: C23H20N2O3
SMILES:   O(C)c1ccc(cc1)C=1N=C(NC(=O)C=1Cc1c2c(ccc1O)cccc2)C
InChI:   InChI=1/C23H20N2O3/c1-14-24-22(16-7-10-17(28-2)11-8-16)20(23(27)25-14)13-19-18-6-4-3-5-15(18)9-12-21(19)26/h3-12,26H,13H2,1-2H3,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -6.14593  SlogP: 4.05597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143  Sterimol/B1: 2.22152  Sterimol/B2: 2.62322  Sterimol/B3: 5.47649
  Sterimol/B4: 9.96053  Sterimol/L: 16.228 
 
 Surface and Volume Properties
  Accessible surface: 598.281  Positive charged surface: 392.584  Negative charged surface: 198.23  Volume: 354
  Hydrophobic surface: 518.076  Hydrophilic surface: 80.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.