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IBS-ZINC02447697

 MMsINC code: MMs01867449
Type: Neutral
Formula: C22H24FNOS
SMILES:   s1cccc1C(NCCC(c1ccc(OC)cc1)c1ccc(F)cc1)C
InChI:   InChI=1/C22H24FNOS/c1-16(22-4-3-15-26-22)24-14-13-21(17-5-9-19(23)10-6-17)18-7-11-20(25-2)12-8-18/h3-12,15-16,21,24H,13-14H2,1-2H3/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.504 g/mol  logS: -5.27822  SlogP: 5.8641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146601  Sterimol/B1: 2.14353  Sterimol/B2: 4.24117  Sterimol/B3: 6.84288
  Sterimol/B4: 7.22637  Sterimol/L: 17.8433 
 
 Surface and Volume Properties
  Accessible surface: 661.106  Positive charged surface: 388.96  Negative charged surface: 272.147  Volume: 364.625
  Hydrophobic surface: 617.465  Hydrophilic surface: 43.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01867450
IBS-ZINC02447697