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PUBCHEM-ZINC05767832

 MMsINC code: MMs03380430
Type: Neutral
Formula: C18H27N
SMILES:   N1(CCC(CC1)C)C1(CCCCC1)c1ccccc1
InChI:   InChI=1/C18H27N/c1-16-10-14-19(15-11-16)18(12-6-3-7-13-18)17-8-4-2-5-9-17/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.421 g/mol  logS: -3.99684  SlogP: 4.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231034  Sterimol/B1: 3.51718  Sterimol/B2: 3.74313  Sterimol/B3: 5.94097
  Sterimol/B4: 6.07327  Sterimol/L: 12.2932 
 
 Surface and Volume Properties
  Accessible surface: 480.388  Positive charged surface: 349.987  Negative charged surface: 130.401  Volume: 285.75
  Hydrophobic surface: 459.679  Hydrophilic surface: 20.709
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03380431
PUBCHEM-ZINC05767832