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PUBCHEM-ZINC05561178

 MMsINC code: MMs03307312
Type: Neutral
Formula: C17H23N
SMILES:   N#CC(CCC)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C17H23N/c1-2-13-17(14-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.378 g/mol  logS: -5.70532  SlogP: 4.82838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240292  Sterimol/B1: 2.05595  Sterimol/B2: 2.80422  Sterimol/B3: 6.19622
  Sterimol/B4: 7.90213  Sterimol/L: 12.2783 
 
 Surface and Volume Properties
  Accessible surface: 474.567  Positive charged surface: 299.848  Negative charged surface: 174.719  Volume: 269.875
  Hydrophobic surface: 402.878  Hydrophilic surface: 71.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.