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PUBCHEM-ZINC03732549

 MMsINC code: MMs03061584
Type: Neutral
Formula: C15H23N
SMILES:   N1CCC(Cc2ccccc2)C1C(C)(C)C
InChI:   InChI=1/C15H23N/c1-15(2,3)14-13(9-10-16-14)11-12-7-5-4-6-8-12/h4-8,13-14,16H,9-11H2,1-3H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -2.54631  SlogP: 3.25327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125882  Sterimol/B1: 1.969  Sterimol/B2: 3.76863  Sterimol/B3: 4.87743
  Sterimol/B4: 5.45946  Sterimol/L: 13.234 
 
 Surface and Volume Properties
  Accessible surface: 453.029  Positive charged surface: 309.219  Negative charged surface: 143.81  Volume: 251.375
  Hydrophobic surface: 383.926  Hydrophilic surface: 69.103
 
 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


MMs03061585
PUBCHEM-ZINC03732549