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NCID-ZINC01618323

 MMsINC code: MMs02267191
Type: Tautomer
Formula: C15H36N4+4
SMILES:   [NH+](C(CC=1CCCC=1CC([NH+](C)C)C[NH3+])C[NH3+])(C)C
InChI:   InChI=1/C15H32N4/c1-18(2)14(10-16)8-12-6-5-7-13(12)9-15(11-17)19(3)4/h14-15H,5-11,16-17H2,1-4H3/p+4/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.481 g/mol  logS: -0.01512  SlogP: -3.2429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148211  Sterimol/B1: 3.51498  Sterimol/B2: 4.57317  Sterimol/B3: 4.82228
  Sterimol/B4: 5.63976  Sterimol/L: 13.809 
 
 Surface and Volume Properties
  Accessible surface: 562.751  Positive charged surface: 533.682  Negative charged surface: 29.0692  Volume: 326.375
  Hydrophobic surface: 358.144  Hydrophilic surface: 204.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs02267190
NCID-ZINC01618323