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IBS-ZINC05026794

 MMsINC code: MMs01915156
Type: Ionized
Formula: C16H29N4O3+
SMILES:   O=C\1N(CCCC)C(=O)NC(=O)/C/1=C\NCCC[NH+](CC)CC
InChI:   InChI=1/C16H28N4O3/c1-4-7-11-20-15(22)13(14(21)18-16(20)23)12-17-9-8-10-19(5-2)6-3/h12,17H,4-11H2,1-3H3,(H,18,21,23)/p+1/b13-12-

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Potential Energy
Epot(MMFF94)=-20.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.433 g/mol  logS: -2.24479  SlogP: -0.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062896  Sterimol/B1: 2.44211  Sterimol/B2: 2.98764  Sterimol/B3: 5.20116
  Sterimol/B4: 9.71918  Sterimol/L: 16.4632 
 
 Surface and Volume Properties
  Accessible surface: 649.442  Positive charged surface: 477.786  Negative charged surface: 171.656  Volume: 337.375
  Hydrophobic surface: 418.548  Hydrophilic surface: 230.894
 
 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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MMs01915154
IBS-ZINC05026794