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PUBCHEM-ZINC05859669

 MMsINC code: MMs03421532
Type: Neutral
Formula: C21H24Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)N\N=C(/CCCCC)\c1ccccc1)C
InChI:   InChI=1/C21H24Cl2N2O2/c1-3-4-6-11-19(16-9-7-5-8-10-16)24-25-21(26)15(2)27-20-13-12-17(22)14-18(20)23/h5,7-10,12-15H,3-4,6,11H2,1-2H3,(H,25,26)/b24-19-/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=119.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.341 g/mol  logS: -7.46435  SlogP: 5.8615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552266  Sterimol/B1: 3.20651  Sterimol/B2: 3.95584  Sterimol/B3: 5.03351
  Sterimol/B4: 8.31445  Sterimol/L: 20.8419 
 
 Surface and Volume Properties
  Accessible surface: 710.73  Positive charged surface: 368.654  Negative charged surface: 342.076  Volume: 386.375
  Hydrophobic surface: 616.282  Hydrophilic surface: 94.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.