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ENAMINE-ZINC04188933

 MMsINC code: MMs01532613
Type: Neutral
Formula: C22H29ClN2O4
SMILES:   Clc1ccc(OCCOCC(O)CN2CCN(CC2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H29ClN2O4/c1-27-21-8-4-19(5-9-21)25-12-10-24(11-13-25)16-20(26)17-28-14-15-29-22-6-2-18(23)3-7-22/h2-9,20,26H,10-17H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.937 g/mol  logS: -3.92851  SlogP: 2.9271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310748  Sterimol/B1: 2.44569  Sterimol/B2: 4.39286  Sterimol/B3: 4.69564
  Sterimol/B4: 6.55577  Sterimol/L: 23.7788 
 
 Surface and Volume Properties
  Accessible surface: 759.635  Positive charged surface: 523.089  Negative charged surface: 236.547  Volume: 404.125
  Hydrophobic surface: 686.795  Hydrophilic surface: 72.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01532614
ENAMINE-ZINC04188933