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PUBCHEM-ZINC05730011

 MMsINC code: MMs03362181
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8508 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: 0.0660359  Sterimol/B1: 2.29709  Sterimol/B2: 2.55638  Sterimol/B3: 5.44328
  Sterimol/B4: 7.29346  Sterimol/L: 17.5462 
 
 Surface and Volume Properties
  Accessible surface: 616.196  Positive charged surface: 492.112  Negative charged surface: 124.084  Volume: 351
  Hydrophobic surface: 460.942  Hydrophilic surface: 155.254
 
 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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Parent related molecule:


MMs03362180
PUBCHEM-ZINC05730011