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CHEMBRIDGE-ZINC04805772

 MMsINC code: MMs00787469
Type: Neutral
Formula: C17H28N2O4
SMILES:   O(CCOCCN1CCN(CC1)C)c1c(OC)cccc1OC
InChI:   InChI=1/C17H28N2O4/c1-18-7-9-19(10-8-18)11-12-22-13-14-23-17-15(20-2)5-4-6-16(17)21-3/h4-6H,7-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.421 g/mol  logS: -1.62328  SlogP: 1.3466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635986  Sterimol/B1: 2.13755  Sterimol/B2: 3.57288  Sterimol/B3: 5.00355
  Sterimol/B4: 6.56319  Sterimol/L: 16.6503 
 
 Surface and Volume Properties
  Accessible surface: 626.658  Positive charged surface: 567.227  Negative charged surface: 59.4314  Volume: 333.125
  Hydrophobic surface: 609.763  Hydrophilic surface: 16.895
 
 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


MMs00787470
CHEMBRIDGE-ZINC04805772