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ASINEX-ZINC04614787

 MMsINC code: MMs00356374
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(C)c1c(cccc1OC)CN1CCN(CC1)C(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H28N2O5/c1-26-18-9-8-16(14-20(18)28-3)22(25)24-12-10-23(11-13-24)15-17-6-5-7-19(27-2)21(17)29-4/h5-9,14H,10-13,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.974 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: 0.0613375  Sterimol/B1: 2.34465  Sterimol/B2: 4.53436  Sterimol/B3: 5.06696
  Sterimol/B4: 5.57033  Sterimol/L: 19.9641 
 
 Surface and Volume Properties
  Accessible surface: 682.706  Positive charged surface: 555.294  Negative charged surface: 127.412  Volume: 391
  Hydrophobic surface: 613.598  Hydrophilic surface: 69.108
 
 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


MMs00356375
ASINEX-ZINC04614787