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PUBCHEM-ZINC01188276

 MMsINC code: MMs02785089
Type: Neutral
Formula: C26H25N3O4
SMILES:   O(C)c1cc(ccc1OC)-c1nc(nc(c1)-c1ccc(OC)cc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C26H25N3O4/c1-30-20-10-5-17(6-11-20)22-16-23(18-7-14-24(32-3)25(15-18)33-4)29-26(28-22)27-19-8-12-21(31-2)13-9-19/h5-16H,1-4H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.503 g/mol  logS: -7.50168  SlogP: 5.5886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017533  Sterimol/B1: 2.2707  Sterimol/B2: 2.66907  Sterimol/B3: 3.56248
  Sterimol/B4: 12.9092  Sterimol/L: 19.9906 
 
 Surface and Volume Properties
  Accessible surface: 758.607  Positive charged surface: 541.822  Negative charged surface: 205.431  Volume: 429.25
  Hydrophobic surface: 664.653  Hydrophilic surface: 93.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.