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PUBCHEM-ZINC04588150

MMsINC code: MMs03138105

Type: Neutral
Formula: C22H27ClN2O4
SMILES:   Clc1cc(cc(OCC)c1OCCCOc1cc(ccc1C)C)\C=N\NC(=O)C
InChI:   InChI=1/C22H27ClN2O4/c1-5-27-21-13-18(14-24-25-17(4)26)12-19(23)22(21)29-10-6-9-28-20-11-15(2)7-8-16(20)3/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)=111.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.921 g/mol  logS: -5.62075  SlogP: 4.67344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660687  Sterimol/B1: 2.20343  Sterimol/B2: 3.62312  Sterimol/B3: 5.85526
  Sterimol/B4: 9.5322  Sterimol/L: 22.281 
 
 Surface and Volume Properties
  Accessible surface: 773.136  Positive charged surface: 491.32  Negative charged surface: 281.817  Volume: 405
  Hydrophobic surface: 651.454  Hydrophilic surface: 121.682
 
 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.