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COMGENEX-ZINC06682440

 MMsINC code: MMs01180589
Type: Neutral
Formula: C17H19FN2O3
SMILES:   Fc1ccc(NC(=O)CCN(C(=O)c2ccoc2)CCC)cc1
InChI:   InChI=1/C17H19FN2O3/c1-2-9-20(17(22)13-8-11-23-12-13)10-7-16(21)19-15-5-3-14(18)4-6-15/h3-6,8,11-12H,2,7,9-10H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.348 g/mol  logS: -3.72598  SlogP: 3.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674332  Sterimol/B1: 2.21063  Sterimol/B2: 3.49912  Sterimol/B3: 3.50585
  Sterimol/B4: 9.19636  Sterimol/L: 15.8901 
 
 Surface and Volume Properties
  Accessible surface: 567.258  Positive charged surface: 312.014  Negative charged surface: 255.244  Volume: 299.125
  Hydrophobic surface: 464.414  Hydrophilic surface: 102.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.