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PUBCHEM-ZINC04603308

 MMsINC code: MMs03140620
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CCCOc1ccc(cc1)\C=N\NC(=O)Nc1ccccc1)c1cc(cc(c1)C)C
InChI:   InChI=1/C25H27N3O3/c1-19-15-20(2)17-24(16-19)31-14-6-13-30-23-11-9-21(10-12-23)18-26-28-25(29)27-22-7-4-3-5-8-22/h3-5,7-12,15-18H,6,13-14H2,1-2H3,(H2,27,28,29)/b26-18+

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Potential Energy
Epot(MMFF94)=105.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.48004  SlogP: 5.30694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0066925  Sterimol/B1: 2.59856  Sterimol/B2: 2.87217  Sterimol/B3: 2.92392
  Sterimol/B4: 10.5261  Sterimol/L: 23.3382 
 
 Surface and Volume Properties
  Accessible surface: 795.12  Positive charged surface: 501.603  Negative charged surface: 293.517  Volume: 417.625
  Hydrophobic surface: 687.66  Hydrophilic surface: 107.46
 
 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.