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CHEMBRIDGE-ZINC04156274

 MMsINC code: MMs00763837
Type: Tautomer
Formula: C16H34N3+3
SMILES:   [NH2+]1CC[NH+](CC1)CC[NH2+]CC1C(CC(=CC1C)C)C
InChI:   InChI=1/C16H31N3/c1-13-10-14(2)16(15(3)11-13)12-18-6-9-19-7-4-17-5-8-19/h10,14-18H,4-9,11-12H2,1-3H3/p+3/t14-,15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.469 g/mol  logS: -1.46887  SlogP: -1.7499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626928  Sterimol/B1: 2.08222  Sterimol/B2: 3.66904  Sterimol/B3: 3.98584
  Sterimol/B4: 6.83928  Sterimol/L: 17.779 
 
 Surface and Volume Properties
  Accessible surface: 577.849  Positive charged surface: 506.931  Negative charged surface: 70.9182  Volume: 316.75
  Hydrophobic surface: 429.862  Hydrophilic surface: 147.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 3
 
 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:


MMs00763836
CHEMBRIDGE-ZINC04156274