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IBS-ZINC05111219

 MMsINC code: MMs01922945
Type: Tautomer
Formula: C18H32N4O3
SMILES:   O=C\1N(CCCCCC)C(=O)NC(=O)/C/1=C/NCCCN(CC)CC
InChI:   InChI=1/C18H32N4O3/c1-4-7-8-9-13-22-17(24)15(16(23)20-18(22)25)14-19-11-10-12-21(5-2)6-3/h14,19H,4-13H2,1-3H3,(H,20,23,25)/b15-14+

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Potential Energy
Epot(MMFF94)=-2.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.479 g/mol  logS: -3.29962  SlogP: 1.8505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380298  Sterimol/B1: 2.32837  Sterimol/B2: 2.51544  Sterimol/B3: 5.1747
  Sterimol/B4: 6.52522  Sterimol/L: 22.2338 
 
 Surface and Volume Properties
  Accessible surface: 696.9  Positive charged surface: 520.08  Negative charged surface: 176.82  Volume: 364.375
  Hydrophobic surface: 483.642  Hydrophilic surface: 213.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01922944
IBS-ZINC05111219