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CHEMBRIDGE-ZINC04987446

 MMsINC code: MMs00820363
Type: Neutral
Formula: C20H42N3+3
SMILES:   [NH+](CC=1C2CC(CC=1)C2(C)C)(CCC[NH+](C)C)CCC[NH+](C)C
InChI:   InChI=1/C20H39N3/c1-20(2)18-10-9-17(19(20)15-18)16-23(13-7-11-21(3)4)14-8-12-22(5)6/h9,18-19H,7-8,10-16H2,1-6H3/p+3/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=82.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.577 g/mol  logS: -2.83018  SlogP: -1.0671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993005  Sterimol/B1: 3.39825  Sterimol/B2: 4.38436  Sterimol/B3: 5.34244
  Sterimol/B4: 7.47726  Sterimol/L: 16.9861 
 
 Surface and Volume Properties
  Accessible surface: 676.525  Positive charged surface: 578.392  Negative charged surface: 43.4953  Volume: 391.125
  Hydrophobic surface: 510.153  Hydrophilic surface: 166.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00820364
CHEMBRIDGE-ZINC04987446