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PUBCHEM-ZINC05845635

 MMsINC code: MMs03413408
Type: Neutral
Formula: C20H24Cl2N3O+
SMILES:   Clc1cc(Cl)cc(CNc2[n+](c3c([nH]2)cccc3)CCCCCC)c1O
InChI:   InChI=1/C20H23Cl2N3O/c1-2-3-4-7-10-25-18-9-6-5-8-17(18)24-20(25)23-13-14-11-15(21)12-16(22)19(14)26/h5-6,8-9,11-12H,2-4,7,10,13H2,1H3,(H2,23,24,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.338 g/mol  logS: -7.02157  SlogP: 6.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107013  Sterimol/B1: 2.31679  Sterimol/B2: 3.45929  Sterimol/B3: 5.225
  Sterimol/B4: 12.3498  Sterimol/L: 15.2686 
 
 Surface and Volume Properties
  Accessible surface: 682.847  Positive charged surface: 398.513  Negative charged surface: 284.334  Volume: 372.25
  Hydrophobic surface: 570.516  Hydrophilic surface: 112.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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.