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PUBCHEM-ZINC05818349

 MMsINC code: MMs03397511
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1C\N=C(\C)/C=1C(=O)NC(=O)N(C=1O)c1ccc(cc1)C
InChI:   InChI=1/C18H21N3O4/c1-11-5-7-13(8-6-11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-14-4-3-9-25-14/h5-8,14,23H,3-4,9-10H2,1-2H3,(H,20,22,24)/b19-12+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=78.7279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.70622  SlogP: 2.46072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775007  Sterimol/B1: 2.37849  Sterimol/B2: 3.48462  Sterimol/B3: 5.17051
  Sterimol/B4: 6.78959  Sterimol/L: 18.7294 
 
 Surface and Volume Properties
  Accessible surface: 603.362  Positive charged surface: 402.647  Negative charged surface: 200.715  Volume: 322.375
  Hydrophobic surface: 451.179  Hydrophilic surface: 152.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03397512
PUBCHEM-ZINC05818349