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CHEMBRIDGE-ZINC04805772

 MMsINC code: MMs00787470
Type: Ionized
Formula: C17H29N2O4+
SMILES:   O(CCOCC[NH+]1CCN(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.429 g/mol  logS: -1.59889  SlogP: -0.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849227  Sterimol/B1: 2.52429  Sterimol/B2: 3.25444  Sterimol/B3: 4.12943
  Sterimol/B4: 8.26289  Sterimol/L: 14.5571 
 
 Surface and Volume Properties
  Accessible surface: 584.194  Positive charged surface: 525.839  Negative charged surface: 58.355  Volume: 336.625
  Hydrophobic surface: 552.276  Hydrophilic surface: 31.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00787469
CHEMBRIDGE-ZINC04805772