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ASINEX-ZINC00254344

 MMsINC code: MMs00100276
Type: Neutral
Formula: C15H21FN2O2
SMILES:   Fc1ccccc1NC(=O)CCN1CC(OC(C1)C)C
InChI:   InChI=1/C15H21FN2O2/c1-11-9-18(10-12(2)20-11)8-7-15(19)17-14-6-4-3-5-13(14)16/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)=78.1737 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: 0.0461294  Sterimol/B1: 1.98064  Sterimol/B2: 2.63993  Sterimol/B3: 4.49889
  Sterimol/B4: 6.10135  Sterimol/L: 16.2169 
 
 Surface and Volume Properties
  Accessible surface: 535.026  Positive charged surface: 364.175  Negative charged surface: 170.851  Volume: 274.875
  Hydrophobic surface: 439.45  Hydrophilic surface: 95.576
 
 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


MMs00100277
ASINEX-ZINC00254344