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IBS-ZINC04000479

 MMsINC code: MMs01874020
Type: Neutral
Formula: C24H22N2O4
SMILES:   O1c2c(cc3c4CCCCc4oc3c2)C(C)=C(CC(=O)NCc2ccncc2)C1=O
InChI:   InChI=1/C24H22N2O4/c1-14-17-10-19-16-4-2-3-5-20(16)29-22(19)12-21(17)30-24(28)18(14)11-23(27)26-13-15-6-8-25-9-7-15/h6-10,12H,2-5,11,13H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -6.20938  SlogP: 4.37194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275824  Sterimol/B1: 2.20195  Sterimol/B2: 3.53967  Sterimol/B3: 4.48724
  Sterimol/B4: 6.27593  Sterimol/L: 21.2881 
 
 Surface and Volume Properties
  Accessible surface: 676.652  Positive charged surface: 472.061  Negative charged surface: 199.327  Volume: 379.625
  Hydrophobic surface: 551.993  Hydrophilic surface: 124.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.