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COMGENEX-ZINC06802214

 MMsINC code: MMs01211651
Type: Ionized
Formula: C22H32N5OS+
SMILES:   S(Cc1ccc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N1CCCC1)CC
InChI:   InChI=1/C22H31N5OS/c1-4-19-15-20(27-12-5-6-13-27)25-22(24-19)29-16-17-7-9-18(10-8-17)21(28)23-11-14-26(2)3/h7-10,15H,4-6,11-14,16H2,1-3H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.598 g/mol  logS: -5.00462  SlogP: 2.07217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283929  Sterimol/B1: 2.54763  Sterimol/B2: 2.56622  Sterimol/B3: 5.47607
  Sterimol/B4: 10.0295  Sterimol/L: 22.9791 
 
 Surface and Volume Properties
  Accessible surface: 788.801  Positive charged surface: 608.872  Negative charged surface: 179.93  Volume: 425
  Hydrophobic surface: 590.031  Hydrophilic surface: 198.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01211650
COMGENEX-ZINC06802214