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NCID-ZINC05124593

 MMsINC code: MMs02443742
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0982 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: 0.0925888  Sterimol/B1: 2.71245  Sterimol/B2: 4.24707  Sterimol/B3: 4.30343
  Sterimol/B4: 5.75971  Sterimol/L: 14.1888 
 
 Surface and Volume Properties
  Accessible surface: 509.563  Positive charged surface: 420.137  Negative charged surface: 89.4262  Volume: 290
  Hydrophobic surface: 388.412  Hydrophilic surface: 121.151
 
 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:


MMs02443738
NCID-ZINC05124593