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ASINEX-ZINC00247659

 MMsINC code: MMs00098855
Type: Ionized
Formula: C13H17N2O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)C
InChI:   InChI=1/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.292 g/mol  logS: -2.10527  SlogP: 1.45247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037002  Sterimol/B1: 2.5377  Sterimol/B2: 2.65904  Sterimol/B3: 3.54653
  Sterimol/B4: 5.99249  Sterimol/L: 13.8162 
 
 Surface and Volume Properties
  Accessible surface: 442.655  Positive charged surface: 345.253  Negative charged surface: 92.1864  Volume: 223.5
  Hydrophobic surface: 353.08  Hydrophilic surface: 89.575
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00098854
ASINEX-ZINC00247659