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ASINEX-ZINC04999754

 MMsINC code: MMs00428780
Type: Neutral
Formula: C21H20ClFN2O2
SMILES:   Clc1cc(F)ccc1COc1c(cccc1OC)CNCc1ncccc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-20-7-4-5-15(12-24-13-18-6-2-3-10-25-18)21(20)27-14-16-8-9-17(23)11-19(16)22/h2-11,24H,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4958 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: 0.166901  Sterimol/B1: 2.12911  Sterimol/B2: 4.72026  Sterimol/B3: 6.27526
  Sterimol/B4: 9.34606  Sterimol/L: 14.8485 
 
 Surface and Volume Properties
  Accessible surface: 654.005  Positive charged surface: 394.12  Negative charged surface: 259.885  Volume: 363.5
  Hydrophobic surface: 623.239  Hydrophilic surface: 30.766
 
 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


MMs00428781
ASINEX-ZINC04999754