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ENAMINE-ZINC03502236

 MMsINC code: MMs01477354
Type: Neutral
Formula: C17H21N3O5
SMILES:   O=C1N(NC(=O)c2c1cccc2)CC(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C17H21N3O5/c1-3-6-11(2)18-14(21)10-25-15(22)9-20-17(24)13-8-5-4-7-12(13)16(23)19-20/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,18,21)(H,19,23)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.371 g/mol  logS: -3.78406  SlogP: 0.6352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0413034  Sterimol/B1: 2.54154  Sterimol/B2: 2.69477  Sterimol/B3: 4.90446
  Sterimol/B4: 6.61883  Sterimol/L: 19.7986 
 
 Surface and Volume Properties
  Accessible surface: 630.716  Positive charged surface: 404.224  Negative charged surface: 226.492  Volume: 323.875
  Hydrophobic surface: 404.01  Hydrophilic surface: 226.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.