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PUBCHEM-ZINC05643534

 MMsINC code: MMs03332951
Type: Neutral
Formula: C16H19N
SMILES:   NCc1ccccc1-c1cc(ccc1)CCC
InChI:   InChI=1/C16H19N/c1-2-6-13-7-5-9-14(11-13)16-10-4-3-8-15(16)12-17/h3-5,7-11H,2,6,12,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.335 g/mol  logS: -4.98054  SlogP: 4.03117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105466  Sterimol/B1: 3.22748  Sterimol/B2: 4.06306  Sterimol/B3: 4.1023
  Sterimol/B4: 5.63171  Sterimol/L: 13.6929 
 
 Surface and Volume Properties
  Accessible surface: 482.851  Positive charged surface: 331.503  Negative charged surface: 149.174  Volume: 251.875
  Hydrophobic surface: 395.729  Hydrophilic surface: 87.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03332952
PUBCHEM-ZINC05643534