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PUBCHEM-ZINC06131394

 MMsINC code: MMs03551916
Type: Tautomer
Formula: C18H21N3O4
SMILES:   O1CCCC1C\N=C(\C)/C1C(=O)N(c2ccc(cc2)C)C(=O)NC1=O
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/h5-8,14-15H,3-4,9-10H2,1-2H3,(H,20,22,24)/b19-12-/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.60456  SlogP: 1.83392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703124  Sterimol/B1: 3.04394  Sterimol/B2: 4.00717  Sterimol/B3: 4.16723
  Sterimol/B4: 4.36282  Sterimol/L: 17.6784 
 
 Surface and Volume Properties
  Accessible surface: 576.912  Positive charged surface: 381.643  Negative charged surface: 195.269  Volume: 321.125
  Hydrophobic surface: 451.151  Hydrophilic surface: 125.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03551915
PUBCHEM-ZINC06131394