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ASINEX-ZINC04998080

 MMsINC code: MMs00427428
Type: Neutral
Formula: C21H20ClFN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(F)cc1)CNCc1ncccc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-20-11-16(12-24-13-18-4-2-3-9-25-18)10-19(22)21(20)27-14-15-5-7-17(23)8-6-15/h2-11,24H,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.854 g/mol  logS: -4.68599  SlogP: 5.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06435  Sterimol/B1: 2.29862  Sterimol/B2: 3.90811  Sterimol/B3: 4.51784
  Sterimol/B4: 8.33791  Sterimol/L: 19.9006 
 
 Surface and Volume Properties
  Accessible surface: 676.499  Positive charged surface: 419.062  Negative charged surface: 257.437  Volume: 363.5
  Hydrophobic surface: 625.454  Hydrophilic surface: 51.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00427429
ASINEX-ZINC04998080