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PUBCHEM-ZINC06030870

 MMsINC code: MMs03503377
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.972 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: 0.330745  Sterimol/B1: 2.36933  Sterimol/B2: 5.82988  Sterimol/B3: 5.89924
  Sterimol/B4: 6.18567  Sterimol/L: 11.7983 
 
 Surface and Volume Properties
  Accessible surface: 482.787  Positive charged surface: 345.626  Negative charged surface: 137.162  Volume: 284.125
  Hydrophobic surface: 461.772  Hydrophilic surface: 21.015
 
 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


MMs03503378
PUBCHEM-ZINC06030870