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PUBCHEM-ZINC05643561

 MMsINC code: MMs03332956
Type: Neutral
Formula: C16H19N
SMILES:   NCc1ccc(cc1)-c1ccccc1CCC
InChI:   InChI=1/C16H19N/c1-2-5-14-6-3-4-7-16(14)15-10-8-13(12-17)9-11-15/h3-4,6-11H,2,5,12,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3591 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: 0.105925  Sterimol/B1: 1.99153  Sterimol/B2: 2.90442  Sterimol/B3: 4.06595
  Sterimol/B4: 8.68513  Sterimol/L: 13.9066 
 
 Surface and Volume Properties
  Accessible surface: 479.293  Positive charged surface: 320.943  Negative charged surface: 155.172  Volume: 251.375
  Hydrophobic surface: 383.605  Hydrophilic surface: 95.688
 
 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


MMs03332957
PUBCHEM-ZINC05643561