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PUBCHEM-ZINC03687881

 MMsINC code: MMs03042344
Type: Neutral
Formula: C22H27FN2
SMILES:   Fc1ccccc1-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCCN
InChI:   InChI=1/C22H27FN2/c1-3-15(2)16-11-12-21-19(14-16)17(8-6-7-13-24)22(25-21)18-9-4-5-10-20(18)23/h4-5,9-12,14-15,25H,3,6-8,13,24H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.47 g/mol  logS: -6.51445  SlogP: 5.76887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08381  Sterimol/B1: 3.01625  Sterimol/B2: 4.48847  Sterimol/B3: 5.94079
  Sterimol/B4: 6.40266  Sterimol/L: 16.6171 
 
 Surface and Volume Properties
  Accessible surface: 641.307  Positive charged surface: 435.686  Negative charged surface: 200.911  Volume: 359
  Hydrophobic surface: 513.027  Hydrophilic surface: 128.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03042345
PUBCHEM-ZINC03687881