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NCID-ZINC01618328

 MMsINC code: MMs02267203
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.018 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: 0.243439  Sterimol/B1: 2.15272  Sterimol/B2: 4.4163  Sterimol/B3: 7.30391
  Sterimol/B4: 7.80719  Sterimol/L: 14.0737 
 
 Surface and Volume Properties
  Accessible surface: 660.024  Positive charged surface: 634.061  Negative charged surface: 25.9634  Volume: 401.125
  Hydrophobic surface: 483.438  Hydrophilic surface: 176.586
 
 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:


MMs02267202
NCID-ZINC01618328