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ENAMINE-ZINC02647468

 MMsINC code: MMs01273138
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)COc1ccccc1C#N)c1ccc(OC)cc1
InChI:   InChI=1/C22H25N3O4/c1-27-19-8-6-17(7-9-19)20(25-10-12-28-13-11-25)15-24-22(26)16-29-21-5-3-2-4-18(21)14-23/h2-9,20H,10-13,15-16H2,1H3,(H,24,26)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -3.94202  SlogP: 0.813784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711706  Sterimol/B1: 2.72374  Sterimol/B2: 3.38232  Sterimol/B3: 4.54342
  Sterimol/B4: 9.05545  Sterimol/L: 19.5032 
 
 Surface and Volume Properties
  Accessible surface: 684.808  Positive charged surface: 496.288  Negative charged surface: 188.519  Volume: 390.875
  Hydrophobic surface: 562.882  Hydrophilic surface: 121.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01273137
ENAMINE-ZINC02647468