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ASINEX-ZINC04498088

MMsINC code: MMs00343303

Type: Ionized
Formula: C14H17N2O2+
SMILES:   o1cccc1C(=O)NCC[NH2+]Cc1ccccc1
InChI:   InChI=1/C14H16N2O2/c17-14(13-7-4-10-18-13)16-9-8-15-11-12-5-2-1-3-6-12/h1-7,10,15H,8-9,11H2,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.2991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.302 g/mol  logS: -2.79303  SlogP: 1.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439529  Sterimol/B1: 3.3846  Sterimol/B2: 3.62608  Sterimol/B3: 3.69748
  Sterimol/B4: 4.37888  Sterimol/L: 18.3067 
 
 Surface and Volume Properties
  Accessible surface: 522.527  Positive charged surface: 320.654  Negative charged surface: 201.873  Volume: 250.125
  Hydrophobic surface: 430.95  Hydrophilic surface: 91.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs00343302
ASINEX-ZINC04498088