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PUBCHEM-ZINC03732654

 MMsINC code: MMs03061682
Type: Neutral
Formula: C17H26N2
SMILES:   N1CCC(Cc2ccccc2)C1CN1CCCCC1
InChI:   InChI=1/C17H26N2/c1-3-7-15(8-4-1)13-16-9-10-18-17(16)14-19-11-5-2-6-12-19/h1,3-4,7-8,16-18H,2,5-6,9-14H2/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.409 g/mol  logS: -2.26583  SlogP: 2.69307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099456  Sterimol/B1: 2.71913  Sterimol/B2: 3.5064  Sterimol/B3: 3.58748
  Sterimol/B4: 6.3116  Sterimol/L: 16.1523 
 
 Surface and Volume Properties
  Accessible surface: 522.825  Positive charged surface: 399.785  Negative charged surface: 123.04  Volume: 286.75
  Hydrophobic surface: 504.301  Hydrophilic surface: 18.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03061683
PUBCHEM-ZINC03732654