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PUBCHEM-ZINC04603690

 MMsINC code: MMs03140705
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CCOc1ccc(cc1)\C=N\NC(=O)Nc1ccccc1)c1cc(cc(c1)C)CC
InChI:   InChI=1/C25H27N3O3/c1-3-20-15-19(2)16-24(17-20)31-14-13-30-23-11-9-21(10-12-23)18-26-28-25(29)27-22-7-5-4-6-8-22/h4-12,15-18H,3,13-14H2,1-2H3,(H2,27,28,29)/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.79349  SlogP: 5.17079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390318  Sterimol/B1: 2.80114  Sterimol/B2: 3.82051  Sterimol/B3: 6.19981
  Sterimol/B4: 6.83663  Sterimol/L: 23.3876 
 
 Surface and Volume Properties
  Accessible surface: 790.677  Positive charged surface: 502.451  Negative charged surface: 288.226  Volume: 420.875
  Hydrophobic surface: 659.956  Hydrophilic surface: 130.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.