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ACROSORGANICS-ZINC04521549

 MMsINC code: MMs00018325
Type: Tautomer
Formula: C12H36N6+6
SMILES:   [NH2+]1CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC1
InChI:   InChI=1/C12H30N6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h13-18H,1-12H2/p+6

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=326.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.462 g/mol  logS: 1.80532  SlogP: -8.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913249  Sterimol/B1: 2.55901  Sterimol/B2: 3.11124  Sterimol/B3: 6.32153
  Sterimol/B4: 6.46137  Sterimol/L: 12.8076 
 
 Surface and Volume Properties
  Accessible surface: 540.958  Positive charged surface: 540.958  Negative charged surface: 0  Volume: 308.625
  Hydrophobic surface: 352.274  Hydrophilic surface: 188.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00018324
ACROSORGANICS-ZINC04521549