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ASINEX-ZINC04999743

MMsINC code: MMs00428761

Type: Ionized
Formula: C16H18NO2+
SMILES:   O1CCOc2c1cc(cc2)C[NH2+]Cc1ccccc1
InChI:   InChI=1/C16H17NO2/c1-2-4-13(5-3-1)11-17-12-14-6-7-15-16(10-14)19-9-8-18-15/h1-7,10,17H,8-9,11-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.9899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.325 g/mol  logS: -3.11849  SlogP: 2.2542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885377  Sterimol/B1: 2.66605  Sterimol/B2: 3.13681  Sterimol/B3: 4.9958
  Sterimol/B4: 5.44739  Sterimol/L: 15.7733 
 
 Surface and Volume Properties
  Accessible surface: 517.573  Positive charged surface: 360.676  Negative charged surface: 156.897  Volume: 262.75
  Hydrophobic surface: 466.489  Hydrophilic surface: 51.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00428760
ASINEX-ZINC04999743