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PUBCHEM-ZINC05859248

 MMsINC code: MMs03421424
Type: Neutral
Formula: C21H24Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)N\N=C(/CCCC)\c1ccccc1
InChI:   InChI=1/C21H24Cl2N2O2/c1-2-3-10-19(16-8-5-4-6-9-16)24-25-21(26)11-7-14-27-20-13-12-17(22)15-18(20)23/h4-6,8-9,12-13,15H,2-3,7,10-11,14H2,1H3,(H,25,26)/b24-19-

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Potential Energy
Epot(MMFF94)=101.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.341 g/mol  logS: -6.70561  SlogP: 5.8631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247498  Sterimol/B1: 2.28938  Sterimol/B2: 3.46933  Sterimol/B3: 4.47377
  Sterimol/B4: 8.21395  Sterimol/L: 22.5409 
 
 Surface and Volume Properties
  Accessible surface: 732.808  Positive charged surface: 396.859  Negative charged surface: 335.949  Volume: 387.125
  Hydrophobic surface: 649.979  Hydrophilic surface: 82.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.