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PUBCHEM-ZINC06480988

 MMsINC code: MMs03757389
Type: Ionized
Formula: C16H29N2+
SMILES:   [NH+](C)(C)C1CC(CC(C1=N)C=1CCC(CC=1)C)C
InChI:   InChI=1/C16H28N2/c1-11-5-7-13(8-6-11)14-9-12(2)10-15(16(14)17)18(3)4/h7,11-12,14-15,17H,5-6,8-10H2,1-4H3/p+1/b17-16-/t11-,12+,14+,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.422 g/mol  logS: -3.62265  SlogP: 2.31177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113644  Sterimol/B1: 3.37273  Sterimol/B2: 3.55503  Sterimol/B3: 4.19748
  Sterimol/B4: 6.36212  Sterimol/L: 14.3851 
 
 Surface and Volume Properties
  Accessible surface: 520.871  Positive charged surface: 437.843  Negative charged surface: 83.0286  Volume: 289
  Hydrophobic surface: 395.288  Hydrophilic surface: 125.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03757386
PUBCHEM-ZINC06480988