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PUBCHEM-ZINC05729932

 MMsINC code: MMs03362072
Type: Ionized
Formula: C18H34N3O2+
SMILES:   O=C(N1CC(N(CC1)C(=O)CCC1CCCC1)C)C([NH3+])C(C)C
InChI:   InChI=1/C18H33N3O2/c1-13(2)17(19)18(23)20-10-11-21(14(3)12-20)16(22)9-8-15-6-4-5-7-15/h13-15,17H,4-12,19H2,1-3H3/p+1/t14-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.489 g/mol  logS: -3.28066  SlogP: 1.2826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057462  Sterimol/B1: 2.11546  Sterimol/B2: 3.16975  Sterimol/B3: 4.48072
  Sterimol/B4: 8.71946  Sterimol/L: 17.532 
 
 Surface and Volume Properties
  Accessible surface: 625.198  Positive charged surface: 506.084  Negative charged surface: 119.115  Volume: 352.375
  Hydrophobic surface: 470.4  Hydrophilic surface: 154.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03362071
PUBCHEM-ZINC05729932