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PUBCHEM-ZINC04547812

 MMsINC code: MMs03132058
Type: Neutral
Formula: C21H25ClN2O4
SMILES:   Clc1cc(cc(OC)c1OCCCOc1c(cccc1C)C)\C=N\NC(=O)C
InChI:   InChI=1/C21H25ClN2O4/c1-14-7-5-8-15(2)20(14)27-9-6-10-28-21-18(22)11-17(12-19(21)26-4)13-23-24-16(3)25/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,24,25)/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.894 g/mol  logS: -4.98009  SlogP: 4.28334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031549  Sterimol/B1: 2.26945  Sterimol/B2: 3.19591  Sterimol/B3: 4.28388
  Sterimol/B4: 9.04776  Sterimol/L: 22.0083 
 
 Surface and Volume Properties
  Accessible surface: 735.095  Positive charged surface: 463.341  Negative charged surface: 271.754  Volume: 389.875
  Hydrophobic surface: 630.032  Hydrophilic surface: 105.063
 
 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.