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ENAMINE-ZINC05827448

 MMsINC code: MMs01641601
Type: Tautomer
Formula: C18H20N3O2+
SMILES:   O(C)c1ccc(N2C(C)(C)C(=N)C([n+]3ccccc3)C2=O)cc1
InChI:   InChI=1/C18H20N3O2/c1-18(2)16(19)15(20-11-5-4-6-12-20)17(22)21(18)13-7-9-14(23-3)10-8-13/h4-12,15,19H,1-3H3/q+1/b19-16+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -3.27255  SlogP: 2.46447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106851  Sterimol/B1: 2.44114  Sterimol/B2: 2.83391  Sterimol/B3: 4.88225
  Sterimol/B4: 7.07419  Sterimol/L: 16.469 
 
 Surface and Volume Properties
  Accessible surface: 539.403  Positive charged surface: 347.09  Negative charged surface: 192.314  Volume: 303
  Hydrophobic surface: 411.207  Hydrophilic surface: 128.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01641600
ENAMINE-ZINC05827448