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CHEMBRIDGE-ZINC02451779

 MMsINC code: MMs00709321
Type: Neutral
Formula: C21H28N2O4
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC(O)COc1cc(OC)ccc1
InChI:   InChI=1/C21H28N2O4/c1-25-18-6-5-7-19(14-18)27-16-17(24)15-22-10-12-23(13-11-22)20-8-3-4-9-21(20)26-2/h3-9,14,17,24H,10-13,15-16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.10196  SlogP: 2.2657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372167  Sterimol/B1: 2.68059  Sterimol/B2: 4.02002  Sterimol/B3: 5.08766
  Sterimol/B4: 5.648  Sterimol/L: 21.8673 
 
 Surface and Volume Properties
  Accessible surface: 691.523  Positive charged surface: 529.066  Negative charged surface: 162.457  Volume: 372.625
  Hydrophobic surface: 616.707  Hydrophilic surface: 74.816
 
 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


MMs00709322
CHEMBRIDGE-ZINC02451779