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ASINEX-ZINC04942867

 MMsINC code: MMs00407226
Type: Neutral
Formula: C17H15FN2O
SMILES:   Fc1ccc(cc1)-c1oc(cc1)CNCc1ncccc1
InChI:   InChI=1/C17H15FN2O/c18-14-6-4-13(5-7-14)17-9-8-16(21-17)12-19-11-15-3-1-2-10-20-15/h1-10,19H,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.318 g/mol  logS: -4.22979  SlogP: 4.3033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725504  Sterimol/B1: 2.52942  Sterimol/B2: 3.45819  Sterimol/B3: 4.12193
  Sterimol/B4: 6.6833  Sterimol/L: 16.809 
 
 Surface and Volume Properties
  Accessible surface: 553.756  Positive charged surface: 331.414  Negative charged surface: 222.342  Volume: 273.75
  Hydrophobic surface: 507.203  Hydrophilic surface: 46.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00407227
ASINEX-ZINC04942867