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PUBCHEM-ZINC06449752

 MMsINC code: MMs03739021
Type: Neutral
Formula: C26H26N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3cc(OCC)ccc3)ccc1)cc(cc2)C(CC)C
InChI:   InChI=1/C26H26N2O3/c1-4-17(3)18-12-13-24-23(16-18)28-26(31-24)20-9-6-10-21(14-20)27-25(29)19-8-7-11-22(15-19)30-5-2/h6-17H,4-5H2,1-3H3,(H,27,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -9.06771  SlogP: 6.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195573  Sterimol/B1: 2.43086  Sterimol/B2: 4.81976  Sterimol/B3: 4.87687
  Sterimol/B4: 8.83246  Sterimol/L: 21.8147 
 
 Surface and Volume Properties
  Accessible surface: 759.394  Positive charged surface: 476.455  Negative charged surface: 282.939  Volume: 413
  Hydrophobic surface: 610.436  Hydrophilic surface: 148.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.