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ASINEX-ZINC05019957

 MMsINC code: MMs00438018
Type: Neutral
Formula: C21H26ClFN2O3
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(F)cc1)CNCCN1CCOCC1
InChI:   InChI=1/C21H26ClFN2O3/c1-26-20-13-17(14-24-6-7-25-8-10-27-11-9-25)12-19(22)21(20)28-15-16-2-4-18(23)5-3-16/h2-5,12-13,24H,6-11,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.901 g/mol  logS: -4.21268  SlogP: 4.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309888  Sterimol/B1: 2.31289  Sterimol/B2: 3.48683  Sterimol/B3: 3.81443
  Sterimol/B4: 8.27761  Sterimol/L: 22.0255 
 
 Surface and Volume Properties
  Accessible surface: 710.818  Positive charged surface: 500.408  Negative charged surface: 210.41  Volume: 387
  Hydrophobic surface: 659.107  Hydrophilic surface: 51.711
 
 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


MMs00438019
ASINEX-ZINC05019957