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ASINEX-ZINC03205108

 MMsINC code: MMs00288112
Type: Tautomer
Formula: C17H29N
SMILES:   N(CC=C)C\C(=C/CC=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C17H29N/c1-6-12-18-13-14(2)9-10-16-15(3)8-7-11-17(16,4)5/h6,9,18H,1,7-8,10-13H2,2-5H3/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.426 g/mol  logS: -4.01812  SlogP: 4.625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195839  Sterimol/B1: 2.19451  Sterimol/B2: 2.81797  Sterimol/B3: 5.87602
  Sterimol/B4: 7.11342  Sterimol/L: 15.5486 
 
 Surface and Volume Properties
  Accessible surface: 529.777  Positive charged surface: 379.136  Negative charged surface: 150.641  Volume: 294.5
  Hydrophobic surface: 420.177  Hydrophilic surface: 109.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00288111
ASINEX-ZINC03205108