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ASINEX-ZINC05022472

 MMsINC code: MMs00438174
Type: Tautomer
Formula: C18H25N3+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ncccc1)Cc1cc(ccc1)C
InChI:   InChI=1/C18H23N3/c1-16-5-4-6-17(13-16)14-20-9-11-21(12-10-20)15-18-7-2-3-8-19-18/h2-8,13H,9-12,14-15H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.419 g/mol  logS: -2.39088  SlogP: 0.40642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089183  Sterimol/B1: 2.42442  Sterimol/B2: 3.20973  Sterimol/B3: 5.1827
  Sterimol/B4: 5.81658  Sterimol/L: 17.2145 
 
 Surface and Volume Properties
  Accessible surface: 574.632  Positive charged surface: 435.167  Negative charged surface: 139.465  Volume: 313.125
  Hydrophobic surface: 534.193  Hydrophilic surface: 40.439
 
 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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Parent related molecule:


MMs00438173
ASINEX-ZINC05022472