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IBS-ZINC06669443

MMsINC code: MMs01964791

Type: Tautomer
Formula: C22H32Cl2N2+2
SMILES:   Clc1ccccc1CC(CC[NH2+]CCCC[NH+](C)C)c1ccc(Cl)cc1
InChI:   InChI=1/C22H30Cl2N2/c1-26(2)16-6-5-14-25-15-13-19(18-9-11-21(23)12-10-18)17-20-7-3-4-8-22(20)24/h3-4,7-12,19,25H,5-6,13-17H2,1-2H3/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.1751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.418 g/mol  logS: -4.81378  SlogP: 3.19787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431318  Sterimol/B1: 3.64499  Sterimol/B2: 3.84926  Sterimol/B3: 4.60359
  Sterimol/B4: 8.34173  Sterimol/L: 21.0312 
 
 Surface and Volume Properties
  Accessible surface: 731.428  Positive charged surface: 494.769  Negative charged surface: 236.659  Volume: 411.375
  Hydrophobic surface: 640.958  Hydrophilic surface: 90.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Parent related molecule:


MMs01964790
IBS-ZINC06669443