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PUBCHEM-ZINC04673428

 MMsINC code: MMs03151936
Type: Neutral
Formula: C21H25ClN2O4
SMILES:   Clc1cc(cc(OCC)c1OCCCOc1ccccc1C)\C=N\NC(=O)C
InChI:   InChI=1/C21H25ClN2O4/c1-4-26-20-13-17(14-23-24-16(3)25)12-18(22)21(20)28-11-7-10-27-19-9-6-5-8-15(19)2/h5-6,8-9,12-14H,4,7,10-11H2,1-3H3,(H,24,25)/b23-14+

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Potential Energy
Epot(MMFF94)=108.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.894 g/mol  logS: -5.14683  SlogP: 4.36502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461551  Sterimol/B1: 2.32572  Sterimol/B2: 4.21403  Sterimol/B3: 4.59506
  Sterimol/B4: 9.59008  Sterimol/L: 22.3252 
 
 Surface and Volume Properties
  Accessible surface: 757.472  Positive charged surface: 471.384  Negative charged surface: 286.087  Volume: 390.25
  Hydrophobic surface: 633.705  Hydrophilic surface: 123.767
 
 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.