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ASINEX-ZINC04999753

 MMsINC code: MMs00428778
Type: Neutral
Formula: C21H20ClFN2O2
SMILES:   Clc1cc(F)ccc1COc1c(cccc1OC)CNCc1cccnc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-20-6-2-5-16(13-25-12-15-4-3-9-24-11-15)21(20)27-14-17-7-8-18(23)10-19(17)22/h2-11,25H,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6001 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: 0.164815  Sterimol/B1: 2.13132  Sterimol/B2: 4.66385  Sterimol/B3: 6.18555
  Sterimol/B4: 9.41143  Sterimol/L: 14.8068 
 
 Surface and Volume Properties
  Accessible surface: 642.967  Positive charged surface: 390.754  Negative charged surface: 252.214  Volume: 361.75
  Hydrophobic surface: 600.299  Hydrophilic surface: 42.668
 
 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


MMs00428779
ASINEX-ZINC04999753