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ASINEX-ZINC04999752

 MMsINC code: MMs00428776
Type: Neutral
Formula: C22H28ClFN2O3
SMILES:   Clc1cc(F)ccc1COc1c(cccc1OC)CNCCCN1CCOCC1
InChI:   InChI=1/C22H28ClFN2O3/c1-27-21-5-2-4-17(15-25-8-3-9-26-10-12-28-13-11-26)22(21)29-16-18-6-7-19(24)14-20(18)23/h2,4-7,14,25H,3,8-13,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.928 g/mol  logS: -4.41445  SlogP: 4.4114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090487  Sterimol/B1: 2.15475  Sterimol/B2: 4.62013  Sterimol/B3: 6.04077
  Sterimol/B4: 9.36067  Sterimol/L: 17.6076 
 
 Surface and Volume Properties
  Accessible surface: 721.065  Positive charged surface: 503.5  Negative charged surface: 217.565  Volume: 402
  Hydrophobic surface: 685.839  Hydrophilic surface: 35.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00428777
ASINEX-ZINC04999752