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PUBCHEM-ZINC03727566

 MMsINC code: MMs03059278
Type: Neutral
Formula: C22H30N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N1CCNCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C22H30N2O5/c1-25-16-7-6-8-17(26-2)20(16)21(24-11-9-23-10-12-24)15-13-18(27-3)22(29-5)19(14-15)28-4/h6-8,13-14,21,23H,9-12H2,1-5H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -3.19191  SlogP: 2.8197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.4301  Sterimol/B1: 2.0586  Sterimol/B2: 4.50945  Sterimol/B3: 5.4929
  Sterimol/B4: 9.51153  Sterimol/L: 13.4999 
 
 Surface and Volume Properties
  Accessible surface: 649.479  Positive charged surface: 571.866  Negative charged surface: 77.6129  Volume: 396.5
  Hydrophobic surface: 597.031  Hydrophilic surface: 52.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs03059279
PUBCHEM-ZINC03727566