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ASINEX-ZINC00254318

 MMsINC code: MMs00100268
Type: Neutral
Formula: C17H23FN2O3
SMILES:   Fc1ccccc1NC(=O)CCN1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C17H23FN2O3/c1-2-23-17(22)13-6-5-10-20(12-13)11-9-16(21)19-15-8-4-3-7-14(15)18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.38 g/mol  logS: -2.706  SlogP: 2.4294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190423  Sterimol/B1: 2.78456  Sterimol/B2: 3.36691  Sterimol/B3: 3.68661
  Sterimol/B4: 5.58757  Sterimol/L: 20.5302 
 
 Surface and Volume Properties
  Accessible surface: 609.124  Positive charged surface: 425.069  Negative charged surface: 184.055  Volume: 311.375
  Hydrophobic surface: 509.205  Hydrophilic surface: 99.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00100269
ASINEX-ZINC00254318