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NCID-ZINC05809769

 MMsINC code: MMs02499536
Type: Neutral
Formula: C24H21NO5
SMILES:   O1c2c(cccc2)C(C(\C(=N\O)\c2ccc(OC)cc2)c2ccc(OC)cc2)C1=O
InChI:   InChI=1/C24H21NO5/c1-28-17-11-7-15(8-12-17)21(22-19-5-3-4-6-20(19)30-24(22)26)23(25-27)16-9-13-18(29-2)14-10-16/h3-14,21-22,27H,1-2H3/b25-23-/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -5.92037  SlogP: 4.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232449  Sterimol/B1: 2.55054  Sterimol/B2: 4.035  Sterimol/B3: 5.00556
  Sterimol/B4: 10.8028  Sterimol/L: 16.1679 
 
 Surface and Volume Properties
  Accessible surface: 636.652  Positive charged surface: 424.695  Negative charged surface: 211.956  Volume: 377.625
  Hydrophobic surface: 525.736  Hydrophilic surface: 110.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.