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PUBCHEM-ZINC05643471

 MMsINC code: MMs03332945
Type: Neutral
Formula: C16H19N
SMILES:   NCc1ccccc1-c1ccc(cc1)CCC
InChI:   InChI=1/C16H19N/c1-2-5-13-8-10-14(11-9-13)16-7-4-3-6-15(16)12-17/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)=54.9645 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: 0.0682148  Sterimol/B1: 3.01732  Sterimol/B2: 3.8461  Sterimol/B3: 4.06585
  Sterimol/B4: 4.46793  Sterimol/L: 15.1705 
 
 Surface and Volume Properties
  Accessible surface: 480.963  Positive charged surface: 320.178  Negative charged surface: 157.92  Volume: 253
  Hydrophobic surface: 398.867  Hydrophilic surface: 82.096
 
 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


MMs03332946
PUBCHEM-ZINC05643471