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PUBCHEM-ZINC04214311

 MMsINC code: MMs03101939
Type: Neutral
Formula: C26H23Cl4N2O+
SMILES:   Clc1cc(Cl)ccc1C(OCc1ccc(Cl)cc1Cl)C[n+]1ccn(c1)CCc1ccccc1
InChI:   InChI=1/C26H23Cl4N2O/c27-21-7-6-20(24(29)14-21)17-33-26(23-9-8-22(28)15-25(23)30)16-32-13-12-31(18-32)11-10-19-4-2-1-3-5-19/h1-9,12-15,18,26H,10-11,16-17H2/q+1/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=96.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.295 g/mol  logS: -8.1977  SlogP: 8.48467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918751  Sterimol/B1: 3.48452  Sterimol/B2: 5.63798  Sterimol/B3: 5.77751
  Sterimol/B4: 8.27451  Sterimol/L: 20.3591 
 
 Surface and Volume Properties
  Accessible surface: 805.158  Positive charged surface: 376.797  Negative charged surface: 428.361  Volume: 468.875
  Hydrophobic surface: 753.582  Hydrophilic surface: 51.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.