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IBS-ZINC05026576

 MMsINC code: MMs01914631
Type: Tautomer
Formula: C16H25N3O4
SMILES:   O=C\1N(C2CCCCC2)C(=O)NC(=O)/C/1=C(\NCCCO)/CC
InChI:   InChI=1/C16H25N3O4/c1-2-12(17-9-6-10-20)13-14(21)18-16(23)19(15(13)22)11-7-4-3-5-8-11/h11,17,20H,2-10H2,1H3,(H,18,21,23)/b13-12-

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Potential Energy
Epot(MMFF94)=19.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.393 g/mol  logS: -2.4492  SlogP: 1.0336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614171  Sterimol/B1: 2.61539  Sterimol/B2: 2.91365  Sterimol/B3: 4.44981
  Sterimol/B4: 8.32495  Sterimol/L: 15.7173 
 
 Surface and Volume Properties
  Accessible surface: 572.964  Positive charged surface: 423.678  Negative charged surface: 149.286  Volume: 307.375
  Hydrophobic surface: 387.331  Hydrophilic surface: 185.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01914630
IBS-ZINC05026576