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ASINEX-ZINC00182039

MMsINC code: MMs00086512

Type: Tautomer
Formula: C17H22ClN3+2
SMILES:   Clc1ccccc1C[NH+]1CC[NH+](CC1)Cc1ncccc1
InChI:   InChI=1/C17H20ClN3/c18-17-7-2-1-5-15(17)13-20-9-11-21(12-10-20)14-16-6-3-4-8-19-16/h1-8H,9-14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.7639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.837 g/mol  logS: -2.65125  SlogP: 0.7514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768679  Sterimol/B1: 2.56259  Sterimol/B2: 3.21409  Sterimol/B3: 5.08301
  Sterimol/B4: 5.19139  Sterimol/L: 17.3861 
 
 Surface and Volume Properties
  Accessible surface: 559.429  Positive charged surface: 382.42  Negative charged surface: 177.008  Volume: 307.25
  Hydrophobic surface: 523.94  Hydrophilic surface: 35.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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MMs00086511
ASINEX-ZINC00182039