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IBS-ZINC04087576

 MMsINC code: MMs01879842
Type: Neutral
Formula: C24H24N2O4
SMILES:   O1c2c(ccc(OCC(=O)NCCc3c4c([nH]c3)cccc4)c2C)C(=CC1=O)CC
InChI:   InChI=1/C24H24N2O4/c1-3-16-12-23(28)30-24-15(2)21(9-8-19(16)24)29-14-22(27)25-11-10-17-13-26-20-7-5-4-6-18(17)20/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -6.11931  SlogP: 3.92639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376007  Sterimol/B1: 2.45488  Sterimol/B2: 3.93976  Sterimol/B3: 4.89555
  Sterimol/B4: 7.46354  Sterimol/L: 21.4842 
 
 Surface and Volume Properties
  Accessible surface: 708.308  Positive charged surface: 443.769  Negative charged surface: 259.701  Volume: 391.75
  Hydrophobic surface: 525.657  Hydrophilic surface: 182.651
 
 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.