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IBS-ZINC01824640

 MMsINC code: MMs01777532
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.027 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: 0.0456577  Sterimol/B1: 2.52415  Sterimol/B2: 2.5724  Sterimol/B3: 4.70707
  Sterimol/B4: 6.081  Sterimol/L: 19.8919 
 
 Surface and Volume Properties
  Accessible surface: 630.701  Positive charged surface: 408.159  Negative charged surface: 222.542  Volume: 330.25
  Hydrophobic surface: 402.669  Hydrophilic surface: 228.032
 
 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


MMs01777533
IBS-ZINC01824640