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ASINEX-ZINC04413612

 MMsINC code: MMs00334388
Type: Neutral
Formula: C21H20ClFN2O2
SMILES:   Clc1cc(F)ccc1COc1ccc(cc1OC)CNCc1cccnc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-21-9-15(11-25-13-16-3-2-8-24-12-16)4-7-20(21)27-14-17-5-6-18(23)10-19(17)22/h2-10,12,25H,11,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.854 g/mol  logS: -4.53307  SlogP: 5.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666099  Sterimol/B1: 2.2799  Sterimol/B2: 4.18496  Sterimol/B3: 4.49013
  Sterimol/B4: 9.15154  Sterimol/L: 19.6315 
 
 Surface and Volume Properties
  Accessible surface: 678.305  Positive charged surface: 424.917  Negative charged surface: 253.388  Volume: 359.875
  Hydrophobic surface: 628.391  Hydrophilic surface: 49.914
 
 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


MMs00334389
ASINEX-ZINC04413612