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ENAMINE-ZINC04864432

 MMsINC code: MMs01559009
Type: Neutral
Formula: C18H19N3O5
SMILES:   O(C)c1cc2C=C(C3NC(=O)NC(C)=C3C(OCC)=O)C(=O)Nc2cc1
InChI:   InChI=1/C18H19N3O5/c1-4-26-17(23)14-9(2)19-18(24)21-15(14)12-8-10-7-11(25-3)5-6-13(10)20-16(12)22/h5-8,15H,4H2,1-3H3,(H,20,22)(H2,19,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.366 g/mol  logS: -3.76149  SlogP: 1.5492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103155  Sterimol/B1: 2.48184  Sterimol/B2: 3.36605  Sterimol/B3: 4.01536
  Sterimol/B4: 8.67498  Sterimol/L: 15.8493 
 
 Surface and Volume Properties
  Accessible surface: 564.659  Positive charged surface: 390.903  Negative charged surface: 173.756  Volume: 321.125
  Hydrophobic surface: 370.166  Hydrophilic surface: 194.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.