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ASINEX-ZINC04861755

 MMsINC code: MMs00388394
Type: Tautomer
Formula: C19H21Cl2N3+2
SMILES:   Clc1ccc(cc1)C[NH+]1CCC(CC1)c1[nH+]c2cc(Cl)ccc2[nH]1
InChI:   InChI=1/C19H19Cl2N3/c20-15-3-1-13(2-4-15)12-24-9-7-14(8-10-24)19-22-17-6-5-16(21)11-18(17)23-19/h1-6,11,14H,7-10,12H2,(H,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.304 g/mol  logS: -5.18396  SlogP: 3.5177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757349  Sterimol/B1: 3.00588  Sterimol/B2: 3.84515  Sterimol/B3: 4.90763
  Sterimol/B4: 4.95419  Sterimol/L: 20.0314 
 
 Surface and Volume Properties
  Accessible surface: 620.292  Positive charged surface: 357.215  Negative charged surface: 263.077  Volume: 343.75
  Hydrophobic surface: 541.081  Hydrophilic surface: 79.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00388393
ASINEX-ZINC04861755