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PUBCHEM-ZINC00215829

 MMsINC code: MMs02640717
Type: Neutral
Formula: C20H23FN2
SMILES:   Fc1ccccc1N1CCN(CC1)C\C(=C\c1ccccc1)\C
InChI:   InChI=1/C20H23FN2/c1-17(15-18-7-3-2-4-8-18)16-22-11-13-23(14-12-22)20-10-6-5-9-19(20)21/h2-10,15H,11-14,16H2,1H3/b17-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.416 g/mol  logS: -3.94467  SlogP: 4.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880742  Sterimol/B1: 2.15675  Sterimol/B2: 3.21306  Sterimol/B3: 4.48882
  Sterimol/B4: 8.77741  Sterimol/L: 16.0164 
 
 Surface and Volume Properties
  Accessible surface: 562.141  Positive charged surface: 354.793  Negative charged surface: 207.349  Volume: 320.25
  Hydrophobic surface: 544.956  Hydrophilic surface: 17.185
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02640718
PUBCHEM-ZINC00215829