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PUBCHEM-ZINC05885511

 MMsINC code: MMs03428727
Type: Neutral
Formula: C26H33N3O2
SMILES:   O=C(Nc1cc(ccc1)/C(=N/NC(=O)c1ccc(cc1)C(C)(C)C)/C)C1CCCCC1
InChI:   InChI=1/C26H33N3O2/c1-18(28-29-25(31)20-13-15-22(16-14-20)26(2,3)4)21-11-8-12-23(17-21)27-24(30)19-9-6-5-7-10-19/h8,11-17,19H,5-7,9-10H2,1-4H3,(H,27,30)(H,29,31)/b28-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -7.9205  SlogP: 5.6569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584961  Sterimol/B1: 2.47602  Sterimol/B2: 3.88804  Sterimol/B3: 5.0424
  Sterimol/B4: 9.13809  Sterimol/L: 20.9889 
 
 Surface and Volume Properties
  Accessible surface: 751.126  Positive charged surface: 494.247  Negative charged surface: 256.879  Volume: 432.75
  Hydrophobic surface: 604.91  Hydrophilic surface: 146.216
 
 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.