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CHEMBRIDGE-ZINC04725531

 MMsINC code: MMs00780751
Type: Neutral
Formula: C22H27FN2O2
SMILES:   Fc1ccccc1CN1CCC(CC1)C(=O)N(Cc1ccccc1)CCO
InChI:   InChI=1/C22H27FN2O2/c23-21-9-5-4-8-20(21)17-24-12-10-19(11-13-24)22(27)25(14-15-26)16-18-6-2-1-3-7-18/h1-9,19,26H,10-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.468 g/mol  logS: -3.49211  SlogP: 3.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067611  Sterimol/B1: 3.17156  Sterimol/B2: 3.41966  Sterimol/B3: 4.33673
  Sterimol/B4: 6.34195  Sterimol/L: 18.2886 
 
 Surface and Volume Properties
  Accessible surface: 640.324  Positive charged surface: 438.473  Negative charged surface: 201.851  Volume: 369.875
  Hydrophobic surface: 573.581  Hydrophilic surface: 66.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00780752
CHEMBRIDGE-ZINC04725531