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CHEMDIV-ZINC00423717

 MMsINC code: MMs00850574
Type: Ionized
Formula: C17H22N3O4+
SMILES:   o1nc(cc1-c1ccccc1OC)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C17H21N3O4/c1-22-15-5-3-2-4-13(15)16-12-14(19-24-16)17(21)18-6-7-20-8-10-23-11-9-20/h2-5,12H,6-11H2,1H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -2.94082  SlogP: -0.0049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376804  Sterimol/B1: 2.39411  Sterimol/B2: 3.38019  Sterimol/B3: 4.00098
  Sterimol/B4: 7.45303  Sterimol/L: 19.3312 
 
 Surface and Volume Properties
  Accessible surface: 617.928  Positive charged surface: 464.749  Negative charged surface: 153.179  Volume: 321.5
  Hydrophobic surface: 496.999  Hydrophilic surface: 120.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00850573
CHEMDIV-ZINC00423717