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NCID-ZINC01618327

 MMsINC code: MMs02267200
Type: Tautomer
Formula: C19H44N4+4
SMILES:   [NH+](C(CC=1CCCC=1CC([NH+](C)C)C[NH+](C)C)C[NH+](C)C)(C)C
InChI:   InChI=1/C19H40N4/c1-20(2)14-18(22(5)6)12-16-10-9-11-17(16)13-19(23(7)8)15-21(3)4/h18-19H,9-15H2,1-8H3/p+4/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.589 g/mol  logS: -0.42818  SlogP: -3.4377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129349  Sterimol/B1: 4.73094  Sterimol/B2: 5.00832  Sterimol/B3: 5.02798
  Sterimol/B4: 5.64968  Sterimol/L: 16.9464 
 
 Surface and Volume Properties
  Accessible surface: 651.568  Positive charged surface: 628.359  Negative charged surface: 23.2091  Volume: 398.25
  Hydrophobic surface: 479.058  Hydrophilic surface: 172.51
 
 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:


MMs02267199
NCID-ZINC01618327