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CHEMDIV-ZINC04703906

 MMsINC code: MMs00942853
Type: Neutral
Formula: C26H26N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3ccc(OCCCC)cc3)ccc1)cc(cc2C)C
InChI:   InChI=1/C26H26N2O3/c1-4-5-13-30-22-11-9-19(10-12-22)25(29)27-21-8-6-7-20(16-21)26-28-23-15-17(2)14-18(3)24(23)31-26/h6-12,14-16H,4-5,13H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -8.39951  SlogP: 6.54284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131924  Sterimol/B1: 2.59814  Sterimol/B2: 4.24901  Sterimol/B3: 5.07895
  Sterimol/B4: 7.72744  Sterimol/L: 24.0065 
 
 Surface and Volume Properties
  Accessible surface: 768.669  Positive charged surface: 487.597  Negative charged surface: 281.072  Volume: 414
  Hydrophobic surface: 666.378  Hydrophilic surface: 102.291
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.