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PUBCHEM-ZINC06168583

 MMsINC code: MMs03577072
Type: Neutral
Formula: C16H27N
SMILES:   N1CCC(CC)C1C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H27N/c1-2-14-3-4-17-15(14)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-15,17H,2-10H2,1H3/t11-,12+,13-,14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=233.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.399 g/mol  logS: -4.34457  SlogP: 3.5909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265157  Sterimol/B1: 2.25974  Sterimol/B2: 3.34402  Sterimol/B3: 4.40885
  Sterimol/B4: 6.91891  Sterimol/L: 11.2105 
 
 Surface and Volume Properties
  Accessible surface: 431.454  Positive charged surface: 367.053  Negative charged surface: 64.4006  Volume: 251.25
  Hydrophobic surface: 394.578  Hydrophilic surface: 36.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03577073
PUBCHEM-ZINC06168583