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NCID-ZINC01716824

 MMsINC code: MMs02342395
Type: Tautomer
Formula: C14H34N2+2
SMILES:   [NH+]([NH3+])(C(CCCCC)C)C(CCCCC)C
InChI:   InChI=1/C14H34N2/c1-5-7-9-11-13(3)16(15)14(4)12-10-8-6-2/h13-14,16H,5-12H2,1-4,15H3/q+2/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.44 g/mol  logS: -4.09233  SlogP: 1.9658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756831  Sterimol/B1: 2.40155  Sterimol/B2: 4.25031  Sterimol/B3: 4.83315
  Sterimol/B4: 5.13723  Sterimol/L: 18.0001 
 
 Surface and Volume Properties
  Accessible surface: 549.863  Positive charged surface: 444.761  Negative charged surface: 105.101  Volume: 292
  Hydrophobic surface: 421.324  Hydrophilic surface: 128.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02342394
NCID-ZINC01716824