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PUBCHEM-ZINC05967508

 MMsINC code: MMs03467231
Type: Neutral
Formula: C22H24N3O4+
SMILES:   O(CC)c1cc(ccc1O)C1[n+]2c3c([nH]c2NC(=C)C1C(OCC)=O)cccc3
InChI:   InChI=1/C22H23N3O4/c1-4-28-18-12-14(10-11-17(18)26)20-19(21(27)29-5-2)13(3)23-22-24-15-8-6-7-9-16(15)25(20)22/h6-12,19-20H,3-5H2,1-2H3,(H2,23,24,26)/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -5.05842  SlogP: 3.3631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.283368  Sterimol/B1: 2.57434  Sterimol/B2: 2.9887  Sterimol/B3: 7.25025
  Sterimol/B4: 9.46023  Sterimol/L: 16.0115 
 
 Surface and Volume Properties
  Accessible surface: 672.247  Positive charged surface: 464.986  Negative charged surface: 207.261  Volume: 376.375
  Hydrophobic surface: 457.797  Hydrophilic surface: 214.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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: no related molecules available.