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PUBCHEM-ZINC06040010

 MMsINC code: MMs03508628
Type: Ionized
Formula: C18H36N3O2+
SMILES:   O=C(N1CC[NH+](CC1)CCNC(=O)CCCCC)CCCCC
InChI:   InChI=1/C18H35N3O2/c1-3-5-7-9-17(22)19-11-12-20-13-15-21(16-14-20)18(23)10-8-6-4-2/h3-16H2,1-2H3,(H,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.505 g/mol  logS: -3.36161  SlogP: 0.9903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281456  Sterimol/B1: 2.90821  Sterimol/B2: 3.22767  Sterimol/B3: 3.94837
  Sterimol/B4: 6.91101  Sterimol/L: 23.5956 
 
 Surface and Volume Properties
  Accessible surface: 704.903  Positive charged surface: 588.378  Negative charged surface: 116.524  Volume: 364.25
  Hydrophobic surface: 554.153  Hydrophilic surface: 150.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03508627
PUBCHEM-ZINC06040010