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CHEMBRIDGE-ZINC02494470

MMsINC code: MMs00711244

Type: Tautomer
Formula: C18H32N2+2
SMILES:   [NH+](CCCC)(C)C1CC[NH+](CC1)CCc1ccccc1
InChI:   InChI=1/C18H30N2/c1-3-4-13-19(2)18-11-15-20(16-12-18)14-10-17-8-6-5-7-9-17/h5-9,18H,3-4,10-16H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.1388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.468 g/mol  logS: -2.76349  SlogP: 0.59117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423334  Sterimol/B1: 2.1901  Sterimol/B2: 2.75393  Sterimol/B3: 3.84877
  Sterimol/B4: 6.43628  Sterimol/L: 19.5053 
 
 Surface and Volume Properties
  Accessible surface: 598.513  Positive charged surface: 472.994  Negative charged surface: 125.519  Volume: 324.125
  Hydrophobic surface: 528.56  Hydrophilic surface: 69.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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MMs00711243
CHEMBRIDGE-ZINC02494470