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PUBCHEM-ZINC06458124

 MMsINC code: MMs03744481
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1cc(NC(=O)C(NC(=O)\C=C/c2c3c([nH]c2)cccc3)CO)ccc1
InChI:   InChI=1/C21H21N3O4/c1-28-16-6-4-5-15(11-16)23-21(27)19(13-25)24-20(26)10-9-14-12-22-18-8-3-2-7-17(14)18/h2-12,19,22,25H,13H2,1H3,(H,23,27)(H,24,26)/b10-9-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.171  SlogP: 2.3055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541005  Sterimol/B1: 2.85904  Sterimol/B2: 4.1867  Sterimol/B3: 4.75209
  Sterimol/B4: 5.40998  Sterimol/L: 21.1533 
 
 Surface and Volume Properties
  Accessible surface: 665.836  Positive charged surface: 431.305  Negative charged surface: 229.887  Volume: 361.5
  Hydrophobic surface: 515.789  Hydrophilic surface: 150.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.