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PUBCHEM-ZINC05160790

 MMsINC code: MMs03216350
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1N(C(C(O)c2ccccc2)c2ccc(NC(=O)C)cc2)C(=O)N(C=C1)C
InChI:   InChI=1/C21H21N3O4/c1-14(25)22-17-10-8-15(9-11-17)19(20(27)16-6-4-3-5-7-16)24-18(26)12-13-23(2)21(24)28/h3-13,19-20,27H,1-2H3,(H,22,25)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -3.74378  SlogP: 3.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108506  Sterimol/B1: 3.74507  Sterimol/B2: 4.04157  Sterimol/B3: 4.66686
  Sterimol/B4: 5.60554  Sterimol/L: 17.0297 
 
 Surface and Volume Properties
  Accessible surface: 606.982  Positive charged surface: 379.233  Negative charged surface: 227.749  Volume: 354.5
  Hydrophobic surface: 489.208  Hydrophilic surface: 117.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.