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NCID-ZINC01696446

 MMsINC code: MMs02327199
Type: Neutral
Formula: C13H26N5O2+
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1NCC[N+](CCC)(C)C
InChI:   InChI=1/C13H25N5O2/c1-6-8-18(4,5)9-7-15-10-11(14)16(2)13(20)17(3)12(10)19/h15H,6-9H2,1-5H3,(H-,14,19)/p+1

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Potential Energy
Epot(MMFF94)=87.0561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.384 g/mol  logS: -0.37617  SlogP: -0.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389783  Sterimol/B1: 3.57412  Sterimol/B2: 3.57483  Sterimol/B3: 3.90308
  Sterimol/B4: 5.53555  Sterimol/L: 16.8255 
 
 Surface and Volume Properties
  Accessible surface: 532.254  Positive charged surface: 460.368  Negative charged surface: 71.8865  Volume: 286.25
  Hydrophobic surface: 351.622  Hydrophilic surface: 180.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.