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PUBCHEM-ZINC06044506

 MMsINC code: MMs03510926
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)c1cc(n(c1C)-c1cc(C)c(cc1)C)
C
InChI:   InChI=1/C26H26N2O3/c1-16-9-10-21(11-17(16)2)28-18(3)12-23(19(28)4)25(29)15-31-26(30)13-20-14-27-24-8-6-5-7-22(20)24/h5-12,14,27H,13,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -5.95294  SlogP: 5.16085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0406766  Sterimol/B1: 3.50411  Sterimol/B2: 3.9846  Sterimol/B3: 4.8189
  Sterimol/B4: 4.82301  Sterimol/L: 22.1894 
 
 Surface and Volume Properties
  Accessible surface: 741.705  Positive charged surface: 445.756  Negative charged surface: 292.041  Volume: 418.625
  Hydrophobic surface: 625.828  Hydrophilic surface: 115.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.