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ENAMINE-ZINC05935025

 MMsINC code: MMs01645565
Type: Neutral
Formula: C20H26N3O3+
SMILES:   o1cccc1C([NH+](C)C)CNC(=O)C1CC(=O)N(C1)Cc1ccccc1
InChI:   InChI=1/C20H25N3O3/c1-22(2)17(18-9-6-10-26-18)12-21-20(25)16-11-19(24)23(14-16)13-15-7-4-3-5-8-15/h3-10,16-17H,11-14H2,1-2H3,(H,21,25)/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -2.7778  SlogP: 0.992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776805  Sterimol/B1: 2.76826  Sterimol/B2: 3.31269  Sterimol/B3: 5.07787
  Sterimol/B4: 6.87243  Sterimol/L: 16.7982 
 
 Surface and Volume Properties
  Accessible surface: 643.695  Positive charged surface: 453.919  Negative charged surface: 189.775  Volume: 361.375
  Hydrophobic surface: 531.052  Hydrophilic surface: 112.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01645566
ENAMINE-ZINC05935025