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ASINEX-ZINC04197154

 MMsINC code: MMs00317338
Type: Neutral
Formula: C21H27NO3
SMILES:   O(Cc1ccccc1)c1ccc(OCC(O)CN2CCCCC2)cc1
InChI:   InChI=1/C21H27NO3/c23-19(15-22-13-5-2-6-14-22)17-25-21-11-9-20(10-12-21)24-16-18-7-3-1-4-8-18/h1,3-4,7-12,19,23H,2,5-6,13-17H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -3.70304  SlogP: 3.7576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321066  Sterimol/B1: 3.10302  Sterimol/B2: 3.55649  Sterimol/B3: 4.08694
  Sterimol/B4: 5.21537  Sterimol/L: 22.59 
 
 Surface and Volume Properties
  Accessible surface: 671.701  Positive charged surface: 460.053  Negative charged surface: 211.648  Volume: 353.25
  Hydrophobic surface: 614.292  Hydrophilic surface: 57.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00317339
ASINEX-ZINC04197154