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PUBCHEM-ZINC06037539

MMsINC code: MMs03507586

Type: Neutral
Formula: C18H27N
SMILES:   N1(CC(CCC1)C)C1(CCCCC1)c1ccccc1
InChI:   InChI=1/C18H27N/c1-16-9-8-14-19(15-16)18(12-6-3-7-13-18)17-10-4-2-5-11-17/h2,4-5,10-11,16H,3,6-9,12-15H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.421 g/mol  logS: -3.68339  SlogP: 4.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3312  Sterimol/B1: 2.3751  Sterimol/B2: 5.80866  Sterimol/B3: 5.90637
  Sterimol/B4: 6.21576  Sterimol/L: 11.7679 
 
 Surface and Volume Properties
  Accessible surface: 486.544  Positive charged surface: 347.235  Negative charged surface: 139.31  Volume: 285.125
  Hydrophobic surface: 466.236  Hydrophilic surface: 20.308
 
 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


MMs03507587
PUBCHEM-ZINC06037539