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ASINEX-ZINC00276958

 MMsINC code: MMs00106322
Type: Tautomer
Formula: C17H32N2
SMILES:   N1(CCC(N2CCCCC2)CC1)C1CCCCCC1
InChI:   InChI=1/C17H32N2/c1-2-5-9-16(8-4-1)19-14-10-17(11-15-19)18-12-6-3-7-13-18/h16-17H,1-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.457 g/mol  logS: -2.67921  SlogP: 3.6595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832611  Sterimol/B1: 3.27167  Sterimol/B2: 3.39856  Sterimol/B3: 3.74006
  Sterimol/B4: 4.66301  Sterimol/L: 16.0624 
 
 Surface and Volume Properties
  Accessible surface: 517.625  Positive charged surface: 437.286  Negative charged surface: 80.3384  Volume: 297.125
  Hydrophobic surface: 515.025  Hydrophilic surface: 2.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00106321
ASINEX-ZINC00276958