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IBS-ZINC04278841

 MMsINC code: MMs01882749
Type: Neutral
Formula: C23H18N2O5
SMILES:   O1c2cc(NC(=O)CCCN3C(=O)c4c5c(cccc5ccc4)C3=O)ccc2OC1
InChI:   InChI=1/C23H18N2O5/c26-20(24-15-9-10-18-19(12-15)30-13-29-18)8-3-11-25-22(27)16-6-1-4-14-5-2-7-17(21(14)16)23(25)28/h1-2,4-7,9-10,12H,3,8,11,13H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.406 g/mol  logS: -5.84783  SlogP: 3.5834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664003  Sterimol/B1: 2.47816  Sterimol/B2: 2.8784  Sterimol/B3: 5.37234
  Sterimol/B4: 7.19427  Sterimol/L: 20.4073 
 
 Surface and Volume Properties
  Accessible surface: 657.778  Positive charged surface: 396.108  Negative charged surface: 250.599  Volume: 362.75
  Hydrophobic surface: 497.41  Hydrophilic surface: 160.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.