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PUBCHEM-ZINC06420948

 MMsINC code: MMs03723037
Type: Neutral
Formula: C17H19N3O4
SMILES:   O=C1N(C)C(=O)NC(N2CCCC2)=C1Cc1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H19N3O4/c1-19-15(21)13(10-11-4-6-12(7-5-11)16(22)23)14(18-17(19)24)20-8-2-3-9-20/h4-7H,2-3,8-10H2,1H3,(H,18,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=30.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -2.92045  SlogP: 1.41627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159064  Sterimol/B1: 1.98245  Sterimol/B2: 3.28622  Sterimol/B3: 4.41387
  Sterimol/B4: 9.83808  Sterimol/L: 13.5428 
 
 Surface and Volume Properties
  Accessible surface: 532.669  Positive charged surface: 371.699  Negative charged surface: 160.97  Volume: 302.75
  Hydrophobic surface: 330.583  Hydrophilic surface: 202.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03723038
PUBCHEM-ZINC06420948