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NCID-ZINC01717683

 MMsINC code: MMs02343113
Type: Ionized
Formula: C19H39N5+2
SMILES:   [NH+](CC(CN(C)C)c1nc(ccc1)C(CN(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+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.556 g/mol  logS: 0.20546  SlogP: -1.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220711  Sterimol/B1: 3.57043  Sterimol/B2: 4.20452  Sterimol/B3: 6.7005
  Sterimol/B4: 6.90952  Sterimol/L: 17.0116 
 
 Surface and Volume Properties
  Accessible surface: 650.48  Positive charged surface: 613.56  Negative charged surface: 36.9196  Volume: 391.375
  Hydrophobic surface: 577.961  Hydrophilic surface: 72.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02343111
NCID-ZINC01717683