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PUBCHEM-ZINC04616502

 MMsINC code: MMs03142055
Type: Neutral
Formula: C22H27ClN2O4
SMILES:   Clc1cc(cc(OCC)c1OCCCOc1cc(C)c(cc1)C)\C=N\NC(=O)C
InChI:   InChI=1/C22H27ClN2O4/c1-5-27-21-13-18(14-24-25-17(4)26)12-20(23)22(21)29-10-6-9-28-19-8-7-15(2)16(3)11-19/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,25,26)/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.921 g/mol  logS: -5.9342  SlogP: 4.67344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384721  Sterimol/B1: 2.2674  Sterimol/B2: 3.65008  Sterimol/B3: 5.03408
  Sterimol/B4: 9.83152  Sterimol/L: 23.346 
 
 Surface and Volume Properties
  Accessible surface: 774.393  Positive charged surface: 485.167  Negative charged surface: 289.226  Volume: 408.125
  Hydrophobic surface: 647.13  Hydrophilic surface: 127.263
 
 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.