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ASINEX-ZINC04981489

 MMsINC code: MMs00421264
Type: Neutral
Formula: C23H27FN2O3
SMILES:   Fc1ccccc1C1(NC(=O)C)CCN(CC1)CCCC(=O)c1ccc(O)cc1
InChI:   InChI=1/C23H27FN2O3/c1-17(27)25-23(20-5-2-3-6-21(20)24)12-15-26(16-13-23)14-4-7-22(29)18-8-10-19(28)11-9-18/h2-3,5-6,8-11,28H,4,7,12-16H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.478 g/mol  logS: -4.10461  SlogP: 3.9331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532693  Sterimol/B1: 1.969  Sterimol/B2: 2.6405  Sterimol/B3: 5.36922
  Sterimol/B4: 8.72336  Sterimol/L: 21.021 
 
 Surface and Volume Properties
  Accessible surface: 678.545  Positive charged surface: 431.233  Negative charged surface: 247.311  Volume: 385.125
  Hydrophobic surface: 567.67  Hydrophilic surface: 110.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00421265
ASINEX-ZINC04981489