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ASINEX-ZINC00783062

 MMsINC code: MMs00161993
Type: Neutral
Formula: C21H25ClN2O4
SMILES:   Clc1ccc(OCC(=O)N2CCN(CC2)Cc2cccc(OC)c2OC)cc1
InChI:   InChI=1/C21H25ClN2O4/c1-26-19-5-3-4-16(21(19)27-2)14-23-10-12-24(13-11-23)20(25)15-28-18-8-6-17(22)7-9-18/h3-9H,10-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.894 g/mol  logS: -4.15152  SlogP: 3.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525353  Sterimol/B1: 2.36589  Sterimol/B2: 2.93389  Sterimol/B3: 5.86481
  Sterimol/B4: 7.29731  Sterimol/L: 19.7961 
 
 Surface and Volume Properties
  Accessible surface: 692.931  Positive charged surface: 475.212  Negative charged surface: 217.719  Volume: 382.25
  Hydrophobic surface: 634.446  Hydrophilic surface: 58.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00161994
ASINEX-ZINC00783062