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NCID-ZINC04901015

 MMsINC code: MMs02415365
Type: Tautomer
Formula: C22H43N
SMILES:   N(CC(CCCC)CC)(CC(CCCC)CC)C1CCCC=C1
InChI:   InChI=1/C22H43N/c1-5-9-14-20(7-3)18-23(22-16-12-11-13-17-22)19-21(8-4)15-10-6-2/h12,16,20-22H,5-11,13-15,17-19H2,1-4H3/t20-,21-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.593 g/mol  logS: -6.32526  SlogP: 6.8299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231913  Sterimol/B1: 2.43104  Sterimol/B2: 3.82532  Sterimol/B3: 6.59486
  Sterimol/B4: 9.72048  Sterimol/L: 16.523 
 
 Surface and Volume Properties
  Accessible surface: 674.379  Positive charged surface: 516.859  Negative charged surface: 157.52  Volume: 391.25
  Hydrophobic surface: 567.373  Hydrophilic surface: 107.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02415364
NCID-ZINC04901015