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IBS-ZINC06785989

 MMsINC code: MMs01972133
Type: Ionized
Formula: C22H25ClN3O3+
SMILES:   Clc1cc(ccc1)C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C22H24ClN3O3/c1-3-25(4-2)12-13-26-19(16-6-5-7-17(23)14-16)18(21(28)22(26)29)20(27)15-8-10-24-11-9-15/h5-11,14,19,27H,3-4,12-13H2,1-2H3/p+1/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.913 g/mol  logS: -3.86667  SlogP: 2.1769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153804  Sterimol/B1: 2.28612  Sterimol/B2: 4.72516  Sterimol/B3: 7.21461
  Sterimol/B4: 7.69011  Sterimol/L: 16.6086 
 
 Surface and Volume Properties
  Accessible surface: 697.087  Positive charged surface: 441.324  Negative charged surface: 255.763  Volume: 401.375
  Hydrophobic surface: 528.347  Hydrophilic surface: 168.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01972127
IBS-ZINC06785989