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ENAMINE-ZINC03414048

 MMsINC code: MMs01427814
Type: Neutral
Formula: C22H28N3O3+
SMILES:   O1CCOc2c1cc(NC(C(=O)N1CC[NH+](CC1)Cc1ccccc1)C)cc2
InChI:   InChI=1/C22H27N3O3/c1-17(23-19-7-8-20-21(15-19)28-14-13-27-20)22(26)25-11-9-24(10-12-25)16-18-5-3-2-4-6-18/h2-8,15,17,23H,9-14,16H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -3.61497  SlogP: 1.4519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913495  Sterimol/B1: 2.2171  Sterimol/B2: 2.4803  Sterimol/B3: 6.07555
  Sterimol/B4: 8.61704  Sterimol/L: 18.9366 
 
 Surface and Volume Properties
  Accessible surface: 684.405  Positive charged surface: 494.777  Negative charged surface: 189.628  Volume: 386.375
  Hydrophobic surface: 587.938  Hydrophilic surface: 96.467
 
 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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Ions/Tautomers related molecules


MMs01427815
ENAMINE-ZINC03414048