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CHEMBRIDGE-ZINC01164961

 MMsINC code: MMs00677370
Type: Ionized
Formula: C22H28N3O4+
SMILES:   o1c(ccc1C)C(=O)C=1C(N(CCC[NH+](CC)CC)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C22H27N3O4/c1-4-24(5-2)12-7-13-25-19(16-8-6-11-23-14-16)18(21(27)22(25)28)20(26)17-10-9-15(3)29-17/h6,8-11,14,19,27H,4-5,7,12-13H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -3.39911  SlogP: 1.97162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129389  Sterimol/B1: 3.97816  Sterimol/B2: 4.92713  Sterimol/B3: 5.59695
  Sterimol/B4: 6.43211  Sterimol/L: 16.8842 
 
 Surface and Volume Properties
  Accessible surface: 684.241  Positive charged surface: 460.673  Negative charged surface: 223.569  Volume: 397.75
  Hydrophobic surface: 500.012  Hydrophilic surface: 184.229
 
 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:


MMs00677366
CHEMBRIDGE-ZINC01164961