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CHEMBRIDGE-ZINC00729230

 MMsINC code: MMs00642556
Type: Neutral
Formula: C21H28N2O4
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C21H28N2O4/c1-4-27-18-8-6-5-7-17(18)23-11-9-22(10-12-23)15-16-13-19(25-2)21(24)20(14-16)26-3/h5-8,13-14,24H,4,9-12,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.24332  SlogP: 3.3967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104056  Sterimol/B1: 3.07205  Sterimol/B2: 3.42457  Sterimol/B3: 5.06113
  Sterimol/B4: 7.83095  Sterimol/L: 16.4618 
 
 Surface and Volume Properties
  Accessible surface: 673.731  Positive charged surface: 539.699  Negative charged surface: 134.033  Volume: 371.625
  Hydrophobic surface: 568.745  Hydrophilic surface: 104.986
 
 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


MMs00642557
CHEMBRIDGE-ZINC00729230