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PUBCHEM-ZINC03725640

 MMsINC code: MMs03057952
Type: Neutral
Formula: C22H30N2O4
SMILES:   O(CC)c1cc(ccc1OC)C(N1CCNCC1)c1ccc(OC)cc1OC
InChI:   InChI=1/C22H30N2O4/c1-5-28-21-14-16(6-9-19(21)26-3)22(24-12-10-23-11-13-24)18-8-7-17(25-2)15-20(18)27-4/h6-9,14-15,22-23H,5,10-13H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.46874  SlogP: 3.2012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323853  Sterimol/B1: 2.46528  Sterimol/B2: 3.86348  Sterimol/B3: 7.46926
  Sterimol/B4: 8.30562  Sterimol/L: 14.8411 
 
 Surface and Volume Properties
  Accessible surface: 669.296  Positive charged surface: 566.765  Negative charged surface: 102.531  Volume: 387.375
  Hydrophobic surface: 588.209  Hydrophilic surface: 81.087
 
 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


MMs03057953
PUBCHEM-ZINC03725640