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ASINEX-ZINC04942856

 MMsINC code: MMs00407205
Type: Ionized
Formula: C17H16FN2O+
SMILES:   Fc1ccccc1-c1oc(cc1)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C17H15FN2O/c18-16-4-2-1-3-15(16)17-6-5-14(21-17)12-20-11-13-7-9-19-10-8-13/h1-10,20H,11-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.326 g/mol  logS: -4.05248  SlogP: 3.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465888  Sterimol/B1: 3.28894  Sterimol/B2: 3.49848  Sterimol/B3: 3.71646
  Sterimol/B4: 7.07898  Sterimol/L: 15.2228 
 
 Surface and Volume Properties
  Accessible surface: 533.154  Positive charged surface: 355.636  Negative charged surface: 177.518  Volume: 281.625
  Hydrophobic surface: 487.716  Hydrophilic surface: 45.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00407204
ASINEX-ZINC04942856