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CHEMBRIDGE-ZINC02893777

 MMsINC code: MMs00737223
Type: Neutral
Formula: C22H27F3N2O
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)Cc2ccc(OCCCC)cc2)ccc1
InChI:   InChI=1/C22H27F3N2O/c1-2-3-15-28-21-9-7-18(8-10-21)17-26-11-13-27(14-12-26)20-6-4-5-19(16-20)22(23,24)25/h4-10,16H,2-3,11-15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.465 g/mol  logS: -5.27805  SlogP: 5.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625632  Sterimol/B1: 3.38007  Sterimol/B2: 3.76209  Sterimol/B3: 5.05008
  Sterimol/B4: 7.10309  Sterimol/L: 20.3 
 
 Surface and Volume Properties
  Accessible surface: 685.698  Positive charged surface: 428.65  Negative charged surface: 257.047  Volume: 374.625
  Hydrophobic surface: 535.277  Hydrophilic surface: 150.421
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00737224
CHEMBRIDGE-ZINC02893777