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ASINEX-ZINC00031553

 MMsINC code: MMs00060444
Type: Neutral
Formula: C12H15FN2O2
SMILES:   Fc1ccc(NC(=O)CN2CCOCC2)cc1
InChI:   InChI=1/C12H15FN2O2/c13-10-1-3-11(4-2-10)14-12(16)9-15-5-7-17-8-6-15/h1-4H,5-9H2,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.262 g/mol  logS: -2.07132  SlogP: 1.0964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702359  Sterimol/B1: 2.24987  Sterimol/B2: 3.0766  Sterimol/B3: 4.1435
  Sterimol/B4: 4.21293  Sterimol/L: 14.7222 
 
 Surface and Volume Properties
  Accessible surface: 453.694  Positive charged surface: 324.148  Negative charged surface: 129.546  Volume: 223.125
  Hydrophobic surface: 403.071  Hydrophilic surface: 50.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00060445
ASINEX-ZINC00031553