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PUBCHEM-ZINC04679088

 MMsINC code: MMs03154217
Type: Neutral
Formula: C22H25N3O4
SMILES:   O1c2cc(ccc2OC1)-c1n(CCOC)c(nc1)NCc1ccccc1OCC
InChI:   InChI=1/C22H25N3O4/c1-3-27-19-7-5-4-6-17(19)13-23-22-24-14-18(25(22)10-11-26-2)16-8-9-20-21(12-16)29-15-28-20/h4-9,12,14H,3,10-11,13,15H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.91972  SlogP: 4.4688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10326  Sterimol/B1: 2.24522  Sterimol/B2: 2.31042  Sterimol/B3: 6.32132
  Sterimol/B4: 9.90078  Sterimol/L: 18.8472 
 
 Surface and Volume Properties
  Accessible surface: 700.905  Positive charged surface: 513.803  Negative charged surface: 187.102  Volume: 386.125
  Hydrophobic surface: 582.193  Hydrophilic surface: 118.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.