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NCID-ZINC05849573

 MMsINC code: MMs02507506
Type: Ionized
Formula: C13H28N3O2+
SMILES:   O=C(NC(C(CC)C)C=O)C(NC)CCCC[NH3+]
InChI:   InChI=1/C13H27N3O2/c1-4-10(2)12(9-17)16-13(18)11(15-3)7-5-6-8-14/h9-12,15H,4-8,14H2,1-3H3,(H,16,18)/p+1/t10-,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=32.9797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.386 g/mol  logS: -1.08085  SlogP: -0.2836  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476876  Sterimol/B1: 2.57612  Sterimol/B2: 3.72011  Sterimol/B3: 4.12578
  Sterimol/B4: 6.95678  Sterimol/L: 17.0015 
 
 Surface and Volume Properties
  Accessible surface: 557.96  Positive charged surface: 458.303  Negative charged surface: 99.6569  Volume: 284.625
  Hydrophobic surface: 349.45  Hydrophilic surface: 208.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02507505
NCID-ZINC05849573