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IFLAB-ZINC04188943

 MMsINC code: MMs02026572
Type: Neutral
Formula: C23H32N2O5
SMILES:   O(CCOCC(O)CN1CCN(CC1)c1ccc(OC)cc1)c1cc(OC)ccc1
InChI:   InChI=1/C23H32N2O5/c1-27-21-8-6-19(7-9-21)25-12-10-24(11-13-25)17-20(26)18-29-14-15-30-23-5-3-4-22(16-23)28-2/h3-9,16,20,26H,10-15,17-18H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.518 g/mol  logS: -3.2446  SlogP: 2.2823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278969  Sterimol/B1: 2.43999  Sterimol/B2: 4.19593  Sterimol/B3: 4.75971
  Sterimol/B4: 7.54389  Sterimol/L: 23.3347 
 
 Surface and Volume Properties
  Accessible surface: 775.209  Positive charged surface: 603.177  Negative charged surface: 172.033  Volume: 414
  Hydrophobic surface: 688.421  Hydrophilic surface: 86.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02026573
IFLAB-ZINC04188943