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IFLAB-ZINC04032895

 MMsINC code: MMs02008034
Type: Neutral
Formula: C22H18N2O5
SMILES:   O1c2c(C=C(C(=O)NCCC3=Cc4c(NC3=O)cc(OC)cc4)C1=O)cccc2
InChI:   InChI=1/C22H18N2O5/c1-28-16-7-6-13-10-15(20(25)24-18(13)12-16)8-9-23-21(26)17-11-14-4-2-3-5-19(14)29-22(17)27/h2-7,10-12H,8-9H2,1H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.395 g/mol  logS: -5.5197  SlogP: 2.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357732  Sterimol/B1: 2.45569  Sterimol/B2: 3.61104  Sterimol/B3: 3.85168
  Sterimol/B4: 5.73806  Sterimol/L: 22.9726 
 
 Surface and Volume Properties
  Accessible surface: 656.851  Positive charged surface: 397.248  Negative charged surface: 259.603  Volume: 356.875
  Hydrophobic surface: 490.33  Hydrophilic surface: 166.521
 
 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.