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PUBCHEM-ZINC05643817

 MMsINC code: MMs03333013
Type: Ionized
Formula: C18H34N3O+
SMILES:   O=C(NC1CC2[NH+](C(C1)CCC2)C1CCCC1)N(CC)CC
InChI:   InChI=1/C18H33N3O/c1-3-20(4-2)18(22)19-14-12-16-10-7-11-17(13-14)21(16)15-8-5-6-9-15/h14-17H,3-13H2,1-2H3,(H,19,22)/p+1/t14-,16+,17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.49 g/mol  logS: -2.28871  SlogP: 1.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119227  Sterimol/B1: 3.76824  Sterimol/B2: 3.78914  Sterimol/B3: 4.09242
  Sterimol/B4: 6.76393  Sterimol/L: 14.2714 
 
 Surface and Volume Properties
  Accessible surface: 586.188  Positive charged surface: 468.178  Negative charged surface: 118.01  Volume: 337.75
  Hydrophobic surface: 514.231  Hydrophilic surface: 71.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03333012
PUBCHEM-ZINC05643817