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PUBCHEM-ZINC04550631

 MMsINC code: MMs03132631
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CCCOc1cc(C)c(cc1)C)c1ccccc1\C=N\NC(=O)Nc1ccccc1
InChI:   InChI=1/C25H27N3O3/c1-19-13-14-23(17-20(19)2)30-15-8-16-31-24-12-7-6-9-21(24)18-26-28-25(29)27-22-10-4-3-5-11-22/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H2,27,28,29)/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.013 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: 0.0143829  Sterimol/B1: 2.69399  Sterimol/B2: 2.91333  Sterimol/B3: 4.31358
  Sterimol/B4: 10.1117  Sterimol/L: 18.1986 
 
 Surface and Volume Properties
  Accessible surface: 713.934  Positive charged surface: 440.361  Negative charged surface: 273.573  Volume: 418.625
  Hydrophobic surface: 620.361  Hydrophilic surface: 93.573
 
 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.