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IFLAB-ZINC04032746

 MMsINC code: MMs02007887
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(CC)c1ccc2c(cccc2)c1C(=O)NCCC1=Cc2cc(C)c(cc2NC1=O)C
InChI:   InChI=1/C26H26N2O3/c1-4-31-23-10-9-18-7-5-6-8-21(18)24(23)26(30)27-12-11-19-15-20-13-16(2)17(3)14-22(20)28-25(19)29/h5-10,13-15H,4,11-12H2,1-3H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -7.25048  SlogP: 5.01094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180986  Sterimol/B1: 2.29143  Sterimol/B2: 3.37479  Sterimol/B3: 3.56656
  Sterimol/B4: 11.1328  Sterimol/L: 19.6345 
 
 Surface and Volume Properties
  Accessible surface: 743.399  Positive charged surface: 453.255  Negative charged surface: 279.327  Volume: 411.875
  Hydrophobic surface: 616.044  Hydrophilic surface: 127.355
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.