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PUBCHEM-ZINC05762099

 MMsINC code: MMs03375426
Type: Ionized
Formula: C15H32N2+2
SMILES:   [NH+](CCCC=1CC([NH+](C)C(C=1)(C)C)(C)C)(C)C
InChI:   InChI=1/C15H30N2/c1-14(2)11-13(9-8-10-16(5)6)12-15(3,4)17(14)7/h11H,8-10,12H2,1-7H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.435 g/mol  logS: -1.27624  SlogP: 0.3131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141503  Sterimol/B1: 2.44024  Sterimol/B2: 3.02213  Sterimol/B3: 4.62229
  Sterimol/B4: 7.40284  Sterimol/L: 14.1648 
 
 Surface and Volume Properties
  Accessible surface: 522.303  Positive charged surface: 456.035  Negative charged surface: 66.2676  Volume: 294
  Hydrophobic surface: 384.763  Hydrophilic surface: 137.54
 
 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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Parent related molecule:


MMs03375425
PUBCHEM-ZINC05762099