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PUBCHEM-ZINC01058597

 MMsINC code: MMs02762255
Type: Neutral
Formula: C20H21FN2O
SMILES:   Fc1cc(ccc1)/C(=C/c1ccc(N(CC)CC)cc1OC)/C#N
InChI:   InChI=1/C20H21FN2O/c1-4-23(5-2)19-10-9-16(20(13-19)24-3)11-17(14-22)15-7-6-8-18(21)12-15/h6-13H,4-5H2,1-3H3/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.399 g/mol  logS: -4.94631  SlogP: 4.74468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460229  Sterimol/B1: 2.27044  Sterimol/B2: 2.49295  Sterimol/B3: 4.4173
  Sterimol/B4: 8.5037  Sterimol/L: 16.6307 
 
 Surface and Volume Properties
  Accessible surface: 596.925  Positive charged surface: 380.676  Negative charged surface: 216.249  Volume: 329.25
  Hydrophobic surface: 480.117  Hydrophilic surface: 116.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.