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PUBCHEM-ZINC00604568

 MMsINC code: MMs02711571
Type: Neutral
Formula: C22H28F2N2O2
SMILES:   Fc1ccc(cc1)C(OCCN1CCN(CC1)CC(O)C)c1ccc(F)cc1
InChI:   InChI=1/C22H28F2N2O2/c1-17(27)16-26-12-10-25(11-13-26)14-15-28-22(18-2-6-20(23)7-3-18)19-4-8-21(24)9-5-19/h2-9,17,22,27H,10-16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.474 g/mol  logS: -3.92823  SlogP: 3.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876625  Sterimol/B1: 3.54302  Sterimol/B2: 4.12335  Sterimol/B3: 5.59958
  Sterimol/B4: 6.01998  Sterimol/L: 18.7025 
 
 Surface and Volume Properties
  Accessible surface: 679.937  Positive charged surface: 459.254  Negative charged surface: 220.683  Volume: 381.25
  Hydrophobic surface: 612.683  Hydrophilic surface: 67.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02711572
PUBCHEM-ZINC00604568