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IBS-ZINC06623791

 MMsINC code: MMs01957685
Type: Neutral
Formula: C24H24N2O4
SMILES:   O1c2c(ccc(OCC(=O)NCCc3c4c([nH]c3)cccc4)c2)C(=CC1=O)CCC
InChI:   InChI=1/C24H24N2O4/c1-2-5-16-12-24(28)30-22-13-18(8-9-20(16)22)29-15-23(27)25-11-10-17-14-26-21-7-4-3-6-19(17)21/h3-4,6-9,12-14,26H,2,5,10-11,15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -6.47406  SlogP: 4.00807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324487  Sterimol/B1: 2.22004  Sterimol/B2: 4.12038  Sterimol/B3: 4.40206
  Sterimol/B4: 8.42882  Sterimol/L: 21.971 
 
 Surface and Volume Properties
  Accessible surface: 721.829  Positive charged surface: 443.609  Negative charged surface: 273.943  Volume: 388.625
  Hydrophobic surface: 524.406  Hydrophilic surface: 197.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.