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PUBCHEM-ZINC01997317

 MMsINC code: MMs02840011
Type: Ionized
Formula: C14H36N3+3
SMILES:   [N+](CCC[NH+](CCC[N+](C)(C)C)CC)(C)(C)C
InChI:   InChI=1/C14H35N3/c1-8-15(11-9-13-16(2,3)4)12-10-14-17(5,6)7/h8-14H2,1-7H3/q+2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.463 g/mol  logS: 0.27019  SlogP: 0.0838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814072  Sterimol/B1: 2.52888  Sterimol/B2: 2.79325  Sterimol/B3: 4.22097
  Sterimol/B4: 8.08555  Sterimol/L: 15.9603 
 
 Surface and Volume Properties
  Accessible surface: 578.798  Positive charged surface: 555.941  Negative charged surface: 22.8568  Volume: 309.75
  Hydrophobic surface: 434.617  Hydrophilic surface: 144.181
 
 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:


MMs02840010
PUBCHEM-ZINC01997317