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NCID-ZINC01621216

 MMsINC code: MMs02269164
Type: Tautomer
Formula: C17H27N3+2
SMILES:   [nH+]1ccc2c(cccc2)c1NCCCC[NH+](CC)CC
InChI:   InChI=1/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-16-10-6-5-9-15(16)11-13-19-17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.424 g/mol  logS: -3.01941  SlogP: 1.7707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459391  Sterimol/B1: 2.26907  Sterimol/B2: 4.76783  Sterimol/B3: 5.2511
  Sterimol/B4: 5.39178  Sterimol/L: 18.1651 
 
 Surface and Volume Properties
  Accessible surface: 588.148  Positive charged surface: 440.585  Negative charged surface: 136.902  Volume: 309.875
  Hydrophobic surface: 462.773  Hydrophilic surface: 125.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs02269163
NCID-ZINC01621216