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NCID-ZINC01692433

 MMsINC code: MMs02324161
Type: Ionized
Formula: C16H30N6O2+2
SMILES:   OCC[NH+]1CCN(CC1)c1nc(ncc1)N1CC[NH+](CC1)CCO
InChI:   InChI=1/C16H28N6O2/c23-13-11-19-3-7-21(8-4-19)15-1-2-17-16(18-15)22-9-5-20(6-10-22)12-14-24/h1-2,23-24H,3-14H2/p+2

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Potential Energy
Epot(MMFF94)=85.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.456 g/mol  logS: -0.69516  SlogP: -4.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407146  Sterimol/B1: 3.17079  Sterimol/B2: 3.28645  Sterimol/B3: 3.58897
  Sterimol/B4: 6.55936  Sterimol/L: 18.8594 
 
 Surface and Volume Properties
  Accessible surface: 618.628  Positive charged surface: 571.238  Negative charged surface: 47.3897  Volume: 339.875
  Hydrophobic surface: 440.628  Hydrophilic surface: 178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs02324160
NCID-ZINC01692433