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ASINEX-ZINC00779614

 MMsINC code: MMs00159450
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(C)c1cc(OC)ccc1CN1CCN(CC1)C(=O)COc1ccc(OC)cc1
InChI:   InChI=1/C22H28N2O5/c1-26-18-6-8-19(9-7-18)29-16-22(25)24-12-10-23(11-13-24)15-17-4-5-20(27-2)14-21(17)28-3/h4-9,14H,10-13,15-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -3.46761  SlogP: 2.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475836  Sterimol/B1: 2.13329  Sterimol/B2: 3.71282  Sterimol/B3: 4.35386
  Sterimol/B4: 9.2376  Sterimol/L: 19.4648 
 
 Surface and Volume Properties
  Accessible surface: 709.426  Positive charged surface: 547.483  Negative charged surface: 161.943  Volume: 388.875
  Hydrophobic surface: 636.045  Hydrophilic surface: 73.381
 
 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


MMs00159451
ASINEX-ZINC00779614