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PUBCHEM-ZINC04600261

 MMsINC code: MMs03140291
Type: Neutral
Formula: C20H25N3O5
SMILES:   O(CC)c1cc(ccc1OCCCOc1cc(OC)ccc1)\C=N\NC(=O)N
InChI:   InChI=1/C20H25N3O5/c1-3-26-19-12-15(14-22-23-20(21)24)8-9-18(19)28-11-5-10-27-17-7-4-6-16(13-17)25-2/h4,6-9,12-14H,3,5,10-11H2,1-2H3,(H3,21,23,24)/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -4.2423  SlogP: 2.944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00563661  Sterimol/B1: 2.11605  Sterimol/B2: 2.37598  Sterimol/B3: 2.38069
  Sterimol/B4: 12.3234  Sterimol/L: 22.846 
 
 Surface and Volume Properties
  Accessible surface: 734.637  Positive charged surface: 519.99  Negative charged surface: 214.647  Volume: 372.375
  Hydrophobic surface: 522.059  Hydrophilic surface: 212.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.