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PUBCHEM-ZINC05821250

 MMsINC code: MMs03400278
Type: Neutral
Formula: C15H21N
SMILES:   N1(CCC(=CC1)c1ccccc1)CCCC
InChI:   InChI=1/C15H21N/c1-2-3-11-16-12-9-15(10-13-16)14-7-5-4-6-8-14/h4-9H,2-3,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -2.8467  SlogP: 3.5758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779553  Sterimol/B1: 2.43543  Sterimol/B2: 3.33548  Sterimol/B3: 4.11875
  Sterimol/B4: 5.24983  Sterimol/L: 16.5621 
 
 Surface and Volume Properties
  Accessible surface: 484.473  Positive charged surface: 355.218  Negative charged surface: 129.255  Volume: 246.875
  Hydrophobic surface: 443.957  Hydrophilic surface: 40.516
 
 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


MMs03400279
PUBCHEM-ZINC05821250