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IFLAB-ZINC04374429

 MMsINC code: MMs02049504
Type: Neutral
Formula: C19H26N4O5
SMILES:   O1CCOc2c1cc(N1CC(NC(=O)N3CCN(CC3)CCO)CC1=O)cc2
InChI:   InChI=1/C19H26N4O5/c24-8-7-21-3-5-22(6-4-21)19(26)20-14-11-18(25)23(13-14)15-1-2-16-17(12-15)28-10-9-27-16/h1-2,12,14,24H,3-11,13H2,(H,20,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.44 g/mol  logS: -1.51333  SlogP: -0.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736099  Sterimol/B1: 2.6481  Sterimol/B2: 5.26219  Sterimol/B3: 5.46332
  Sterimol/B4: 5.99034  Sterimol/L: 17.808 
 
 Surface and Volume Properties
  Accessible surface: 660.617  Positive charged surface: 522.787  Negative charged surface: 137.83  Volume: 360
  Hydrophobic surface: 523.187  Hydrophilic surface: 137.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs02049505
IFLAB-ZINC04374429