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ASINEX-ZINC00254204

 MMsINC code: MMs00100250
Type: Neutral
Formula: C15H21FN2O2
SMILES:   Fc1ccc(NC(=O)CCN2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C15H21FN2O2/c1-11-9-18(10-12(2)20-11)8-7-15(19)17-14-5-3-13(16)4-6-14/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.343 g/mol  logS: -2.60766  SlogP: 2.2635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330531  Sterimol/B1: 2.29848  Sterimol/B2: 3.05426  Sterimol/B3: 3.30479
  Sterimol/B4: 6.17343  Sterimol/L: 17.3684 
 
 Surface and Volume Properties
  Accessible surface: 531.646  Positive charged surface: 359.768  Negative charged surface: 171.878  Volume: 272.875
  Hydrophobic surface: 434.984  Hydrophilic surface: 96.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00100251
ASINEX-ZINC00254204