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PUBCHEM-ZINC05643609

 MMsINC code: MMs03332974
Type: Neutral
Formula: C16H19N
SMILES:   NCc1ccccc1-c1ccccc1CCC
InChI:   InChI=1/C16H19N/c1-2-7-13-8-3-5-10-15(13)16-11-6-4-9-14(16)12-17/h3-6,8-11H,2,7,12,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.597 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: 0.432247  Sterimol/B1: 2.28419  Sterimol/B2: 3.71894  Sterimol/B3: 4.72727
  Sterimol/B4: 8.2606  Sterimol/L: 12.0943 
 
 Surface and Volume Properties
  Accessible surface: 459.486  Positive charged surface: 318.627  Negative charged surface: 139.642  Volume: 251
  Hydrophobic surface: 374.083  Hydrophilic surface: 85.403
 
 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


MMs03332975
PUBCHEM-ZINC05643609