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PUBCHEM-ZINC06757625

 MMsINC code: MMs03853227
Type: Neutral
Formula: C18H22N4O5
SMILES:   O1CCN(NC(=O)C(NC(=O)c2cc(-n3cccc3)ccc2O)CO)CC1
InChI:   InChI=1/C18H22N4O5/c23-12-15(18(26)20-22-7-9-27-10-8-22)19-17(25)14-11-13(3-4-16(14)24)21-5-1-2-6-21/h1-6,11,15,23-24H,7-10,12H2,(H,19,25)(H,20,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.397 g/mol  logS: -1.36453  SlogP: -0.363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720346  Sterimol/B1: 2.45414  Sterimol/B2: 4.42284  Sterimol/B3: 4.45412
  Sterimol/B4: 9.30192  Sterimol/L: 16.7425 
 
 Surface and Volume Properties
  Accessible surface: 643.821  Positive charged surface: 424.334  Negative charged surface: 219.488  Volume: 342.875
  Hydrophobic surface: 442.825  Hydrophilic surface: 200.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.