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IFLAB-ZINC04497686

 MMsINC code: MMs02055547
Type: Neutral
Formula: C24H24N2O4
SMILES:   O(C)c1cc(N2CC(NC(=O)Cc3c4c(ccc3)cccc4)CC2=O)ccc1OC
InChI:   InChI=1/C24H24N2O4/c1-29-21-11-10-19(14-22(21)30-2)26-15-18(13-24(26)28)25-23(27)12-17-8-5-7-16-6-3-4-9-20(16)17/h3-11,14,18H,12-13,15H2,1-2H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -5.49232  SlogP: 3.32117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035954  Sterimol/B1: 2.58655  Sterimol/B2: 4.54802  Sterimol/B3: 4.66114
  Sterimol/B4: 6.06579  Sterimol/L: 20.8009 
 
 Surface and Volume Properties
  Accessible surface: 700.56  Positive charged surface: 477.917  Negative charged surface: 213.893  Volume: 388.375
  Hydrophobic surface: 611.324  Hydrophilic surface: 89.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.