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NCID-ZINC01638165

 MMsINC code: MMs02280787
Type: Neutral
Formula: C21H22Cl4NO2+
SMILES:   Clc1cc(ccc1Cl)C1(O)CC[N+](CC1C(=O)c1cc(Cl)c(Cl)cc1)(CC)C
InChI:   InChI=1/C21H22Cl4NO2/c1-3-26(2)9-8-21(28,14-5-7-17(23)19(25)11-14)15(12-26)20(27)13-4-6-16(22)18(24)10-13/h4-7,10-11,15,28H,3,8-9,12H2,1-2H3/q+1/t15-,21+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.224 g/mol  logS: -6.39412  SlogP: 6.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203415  Sterimol/B1: 4.1896  Sterimol/B2: 4.57947  Sterimol/B3: 6.25986
  Sterimol/B4: 7.67184  Sterimol/L: 13.6313 
 
 Surface and Volume Properties
  Accessible surface: 641.148  Positive charged surface: 279.996  Negative charged surface: 361.152  Volume: 392.875
  Hydrophobic surface: 556.94  Hydrophilic surface: 84.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.