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IBS-ZINC01824638

 MMsINC code: MMs01777528
Type: Neutral
Formula: C17H25N3O4
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)C(NC(=O)C(N)C)C(C)C
InChI:   InChI=1/C17H25N3O4/c1-11(2)15(20-16(22)12(3)18)17(23)19-9-14(21)24-10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10,18H2,1-3H3,(H,19,23)(H,20,22)/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.404 g/mol  logS: -2.86107  SlogP: 0.6004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401981  Sterimol/B1: 2.15782  Sterimol/B2: 2.83293  Sterimol/B3: 4.72904
  Sterimol/B4: 6.64138  Sterimol/L: 20.2738 
 
 Surface and Volume Properties
  Accessible surface: 642.561  Positive charged surface: 419.428  Negative charged surface: 223.132  Volume: 331.5
  Hydrophobic surface: 417.474  Hydrophilic surface: 225.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01777529
IBS-ZINC01824638