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IBS-ZINC05111219

 MMsINC code: MMs01922946
Type: Ionized
Formula: C18H33N4O3+
SMILES:   O=C\1N(CCCCCC)C(=O)NC(=O)/C/1=C\NCCC[NH+](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)/p+1/b15-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.9846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.487 g/mol  logS: -3.27523  SlogP: 0.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576492  Sterimol/B1: 2.28756  Sterimol/B2: 3.12791  Sterimol/B3: 5.36611
  Sterimol/B4: 10.9471  Sterimol/L: 18.0123 
 
 Surface and Volume Properties
  Accessible surface: 705.014  Positive charged surface: 533.019  Negative charged surface: 171.995  Volume: 370.75
  Hydrophobic surface: 475.99  Hydrophilic surface: 229.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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