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ASINEX-ZINC04535190

 MMsINC code: MMs00348943
Type: Tautomer
Formula: C18H25N3O4
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCNCCO)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H25N3O4/c1-12(23)15-16(13-4-6-14(7-5-13)20(2)3)21(18(25)17(15)24)10-8-19-9-11-22/h4-7,16,19,22-23H,8-11H2,1-3H3/b15-12-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -1.59387  SlogP: 0.7144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141424  Sterimol/B1: 2.88309  Sterimol/B2: 4.52738  Sterimol/B3: 5.29817
  Sterimol/B4: 7.80366  Sterimol/L: 15.3089 
 
 Surface and Volume Properties
  Accessible surface: 593.367  Positive charged surface: 438.385  Negative charged surface: 154.982  Volume: 337.5
  Hydrophobic surface: 401.504  Hydrophilic surface: 191.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00348940
ASINEX-ZINC04535190