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ASINEX-ZINC00254212

 MMsINC code: MMs00100252
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.689 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: 0.0457311  Sterimol/B1: 1.98767  Sterimol/B2: 2.62344  Sterimol/B3: 4.49577
  Sterimol/B4: 6.11365  Sterimol/L: 16.4879 
 
 Surface and Volume Properties
  Accessible surface: 536.28  Positive charged surface: 363.961  Negative charged surface: 172.319  Volume: 272.75
  Hydrophobic surface: 438.485  Hydrophilic surface: 97.795
 
 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


MMs00100253
ASINEX-ZINC00254212