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ASINEX-ZINC04967656

 MMsINC code: MMs00416505
Type: Neutral
Formula: C16H21FN2O2
SMILES:   Fc1ccc(cc1)C1(O)CCN(CC1)CC(=O)NC1CC1
InChI:   InChI=1/C16H21FN2O2/c17-13-3-1-12(2-4-13)16(21)7-9-19(10-8-16)11-15(20)18-14-5-6-14/h1-4,14,21H,5-11H2,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.354 g/mol  logS: -2.6261  SlogP: 1.6992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761522  Sterimol/B1: 2.89782  Sterimol/B2: 2.96165  Sterimol/B3: 5.08606
  Sterimol/B4: 5.09438  Sterimol/L: 17.357 
 
 Surface and Volume Properties
  Accessible surface: 538.404  Positive charged surface: 358.142  Negative charged surface: 180.262  Volume: 283.75
  Hydrophobic surface: 424.647  Hydrophilic surface: 113.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00416506
ASINEX-ZINC04967656