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CHEMDIV-ZINC03908281

 MMsINC code: MMs00920091
Type: Ionized
Formula: C17H22N3O4+
SMILES:   o1nc(cc1-c1cc(O)ccc1)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C17H21N3O4/c21-14-4-1-3-13(11-14)16-12-15(19-24-16)17(22)18-5-2-6-20-7-9-23-10-8-20/h1,3-4,11-12,21H,2,5-10H2,(H,18,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -2.73026  SlogP: 0.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383935  Sterimol/B1: 2.90021  Sterimol/B2: 3.30321  Sterimol/B3: 4.57273
  Sterimol/B4: 5.93733  Sterimol/L: 20.3647 
 
 Surface and Volume Properties
  Accessible surface: 614.181  Positive charged surface: 434.742  Negative charged surface: 179.439  Volume: 320.75
  Hydrophobic surface: 446.599  Hydrophilic surface: 167.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00920090
CHEMDIV-ZINC03908281