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NCID-ZINC05124592

 MMsINC code: MMs02443734
Type: Tautomer
Formula: C16H28N2
SMILES:   N(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/b17-16+/t11-,12+,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -3.64704  SlogP: 3.72887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150118  Sterimol/B1: 3.34169  Sterimol/B2: 3.78199  Sterimol/B3: 4.41573
  Sterimol/B4: 5.47621  Sterimol/L: 13.021 
 
 Surface and Volume Properties
  Accessible surface: 486.127  Positive charged surface: 401.371  Negative charged surface: 84.7556  Volume: 279.375
  Hydrophobic surface: 419.342  Hydrophilic surface: 66.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs02443732
NCID-ZINC05124592