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CHEMDIV-ZINC04562981

 MMsINC code: MMs00937110
Type: Neutral
Formula: C21H21FN2O3
SMILES:   Fc1ccc(cc1)CNc1c2cc(OCC)ccc2ncc1C(OCC)=O
InChI:   InChI=1/C21H21FN2O3/c1-3-26-16-9-10-19-17(11-16)20(18(13-23-19)21(25)27-4-2)24-12-14-5-7-15(22)8-6-14/h5-11,13H,3-4,12H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.408 g/mol  logS: -4.91929  SlogP: 4.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215665  Sterimol/B1: 2.47477  Sterimol/B2: 3.1716  Sterimol/B3: 5.72974
  Sterimol/B4: 8.47763  Sterimol/L: 18.0405 
 
 Surface and Volume Properties
  Accessible surface: 652.404  Positive charged surface: 425.598  Negative charged surface: 221.958  Volume: 350.375
  Hydrophobic surface: 539.721  Hydrophilic surface: 112.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.