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PUBCHEM-ZINC02016139

 MMsINC code: MMs02852253
Type: Neutral
Formula: C22H33N
SMILES:   N1(CCC2(CCCCC2)CC1)C1(CCCCC1)c1ccccc1
InChI:   InChI=1/C22H33N/c1-4-10-20(11-5-1)22(14-8-3-9-15-22)23-18-16-21(17-19-23)12-6-2-7-13-21/h1,4-5,10-11H,2-3,6-9,12-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.513 g/mol  logS: -5.95568  SlogP: 6.2038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17383  Sterimol/B1: 2.56248  Sterimol/B2: 3.72475  Sterimol/B3: 4.22688
  Sterimol/B4: 9.48352  Sterimol/L: 12.796 
 
 Surface and Volume Properties
  Accessible surface: 539.109  Positive charged surface: 398.476  Negative charged surface: 140.633  Volume: 339.5
  Hydrophobic surface: 539.109  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02852254
PUBCHEM-ZINC02016139