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NCID-ZINC01708590

 MMsINC code: MMs02336389
Type: Tautomer
Formula: C16H25Cl4N2+
SMILES:   Clc1ccc(cc1)C(NCCC[N+](CC)(CC)C)C(Cl)(Cl)Cl
InChI:   InChI=1/C16H25Cl4N2/c1-4-22(3,5-2)12-6-11-21-15(16(18,19)20)13-7-9-14(17)10-8-13/h7-10,15,21H,4-6,11-12H2,1-3H3/q+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.202 g/mol  logS: -4.89113  SlogP: 5.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923028  Sterimol/B1: 3.5482  Sterimol/B2: 4.42626  Sterimol/B3: 4.64371
  Sterimol/B4: 7.21311  Sterimol/L: 15.8934 
 
 Surface and Volume Properties
  Accessible surface: 614.963  Positive charged surface: 307.533  Negative charged surface: 307.43  Volume: 348.625
  Hydrophobic surface: 390.847  Hydrophilic surface: 224.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02336388
NCID-ZINC01708590