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IBS-ZINC02416696

 MMsINC code: MMs01857053
Type: Neutral
Formula: C22H23FN2O
SMILES:   Fc1cc2c([nH]cc2C(=O)CN2CCC(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C22H23FN2O/c23-18-6-7-21-19(13-18)20(14-24-21)22(26)15-25-10-8-17(9-11-25)12-16-4-2-1-3-5-16/h1-7,13-14,17,24H,8-12,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.437 g/mol  logS: -4.94409  SlogP: 4.44437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047771  Sterimol/B1: 2.54997  Sterimol/B2: 2.86633  Sterimol/B3: 4.69861
  Sterimol/B4: 7.19314  Sterimol/L: 18.0363 
 
 Surface and Volume Properties
  Accessible surface: 620.701  Positive charged surface: 377.492  Negative charged surface: 237.465  Volume: 349
  Hydrophobic surface: 552.489  Hydrophilic surface: 68.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01857054
IBS-ZINC02416696