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ASINEX-ZINC00783080

 MMsINC code: MMs00162027
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(C)c1c(OC)c(OC)ccc1CN1CCN(CC1)C(=O)c1ccccc1OC
InChI:   InChI=1/C22H28N2O5/c1-26-18-8-6-5-7-17(18)22(25)24-13-11-23(12-14-24)15-16-9-10-19(27-2)21(29-4)20(16)28-3/h5-10H,11-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -3.44117  SlogP: 2.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794543  Sterimol/B1: 2.51778  Sterimol/B2: 3.80819  Sterimol/B3: 4.3536
  Sterimol/B4: 7.39567  Sterimol/L: 18.9663 
 
 Surface and Volume Properties
  Accessible surface: 684.772  Positive charged surface: 555.378  Negative charged surface: 129.394  Volume: 391.25
  Hydrophobic surface: 632.075  Hydrophilic surface: 52.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00162028
ASINEX-ZINC00783080