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ASINEX-ZINC04614418

 MMsINC code: MMs00356307
Type: Neutral
Formula: C21H25FN2O4
SMILES:   Fc1cc(ccc1)CN1CCN(CC1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H25FN2O4/c1-26-18-12-16(13-19(27-2)20(18)28-3)21(25)24-9-7-23(8-10-24)14-15-5-4-6-17(22)11-15/h4-6,11-13H,7-10,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.439 g/mol  logS: -3.68577  SlogP: 3.0759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155399  Sterimol/B1: 2.32597  Sterimol/B2: 2.51133  Sterimol/B3: 6.53315
  Sterimol/B4: 7.9444  Sterimol/L: 15.9248 
 
 Surface and Volume Properties
  Accessible surface: 660.36  Positive charged surface: 500.497  Negative charged surface: 159.863  Volume: 367.875
  Hydrophobic surface: 599.143  Hydrophilic surface: 61.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00356308
ASINEX-ZINC04614418