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PUBCHEM-ZINC04615060

 MMsINC code: MMs03141858
Type: Neutral
Formula: C18H22FN
SMILES:   Fc1ccccc1CN(Cc1ccccc1)CCCC
InChI:   InChI=1/C18H22FN/c1-2-3-13-20(14-16-9-5-4-6-10-16)15-17-11-7-8-12-18(17)19/h4-12H,2-3,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.379 g/mol  logS: -4.36341  SlogP: 5.1608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19346  Sterimol/B1: 2.34189  Sterimol/B2: 3.16658  Sterimol/B3: 4.48177
  Sterimol/B4: 9.65172  Sterimol/L: 13.4116 
 
 Surface and Volume Properties
  Accessible surface: 538.172  Positive charged surface: 341.073  Negative charged surface: 197.098  Volume: 290.875
  Hydrophobic surface: 506.126  Hydrophilic surface: 32.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03141859
PUBCHEM-ZINC04615060