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PUBCHEM-ZINC05643491

 MMsINC code: MMs03332947
Type: Neutral
Formula: C16H19N
SMILES:   NCc1ccc(cc1)-c1cc(ccc1)CCC
InChI:   InChI=1/C16H19N/c1-2-4-13-5-3-6-16(11-13)15-9-7-14(12-17)8-10-15/h3,5-11H,2,4,12,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8182 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: 0.0298262  Sterimol/B1: 2.32939  Sterimol/B2: 2.42639  Sterimol/B3: 3.21967
  Sterimol/B4: 7.1887  Sterimol/L: 15.7519 
 
 Surface and Volume Properties
  Accessible surface: 493.735  Positive charged surface: 310.675  Negative charged surface: 172.703  Volume: 251.375
  Hydrophobic surface: 398.766  Hydrophilic surface: 94.969
 
 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


MMs03332948
PUBCHEM-ZINC05643491