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CHEMBRIDGE-ZINC00756613

 MMsINC code: MMs00643935
Type: Neutral
Formula: C22H27FN2O
SMILES:   Fc1ccc(cc1)C=1CCN(CC=1)Cc1ccc(N(CC)CC)cc1O
InChI:   InChI=1/C22H27FN2O/c1-3-25(4-2)21-10-7-19(22(26)15-21)16-24-13-11-18(12-14-24)17-5-8-20(23)9-6-17/h5-11,15,26H,3-4,12-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.469 g/mol  logS: -4.08526  SlogP: 4.9332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102871  Sterimol/B1: 2.45843  Sterimol/B2: 4.17862  Sterimol/B3: 5.39116
  Sterimol/B4: 6.09716  Sterimol/L: 18.3205 
 
 Surface and Volume Properties
  Accessible surface: 654.748  Positive charged surface: 444.209  Negative charged surface: 210.539  Volume: 366
  Hydrophobic surface: 532.287  Hydrophilic surface: 122.461
 
 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


MMs00643936
CHEMBRIDGE-ZINC00756613