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NCID-ZINC01717683

 MMsINC code: MMs02343112
Type: Tautomer
Formula: C19H41N5+4
SMILES:   [NH+](CC(C[NH+](C)C)c1nc(ccc1)C(C[NH+](C)C)C[NH+](C)C)(C)C
InChI:   InChI=1/C19H37N5/c1-21(2)12-16(13-22(3)4)18-10-9-11-19(20-18)17(14-23(5)6)15-24(7)8/h9-11,16-17H,12-15H2,1-8H3/p+4

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.572 g/mol  logS: 0.25424  SlogP: -4.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217997  Sterimol/B1: 3.40446  Sterimol/B2: 3.7102  Sterimol/B3: 6.01523
  Sterimol/B4: 8.10825  Sterimol/L: 14.2387 
 
 Surface and Volume Properties
  Accessible surface: 663.929  Positive charged surface: 636.431  Negative charged surface: 27.4979  Volume: 400
  Hydrophobic surface: 479.345  Hydrophilic surface: 184.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs02343111
NCID-ZINC01717683