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MAYBRIDGE-ZINC04307647

 MMsINC code: MMs02165132
Type: Neutral
Formula: C22H27FN2O
SMILES:   Fc1ccc(N2CCN(CC2)Cc2cc3CCC(Oc3cc2)(C)C)cc1
InChI:   InChI=1/C22H27FN2O/c1-22(2)10-9-18-15-17(3-8-21(18)26-22)16-24-11-13-25(14-12-24)20-6-4-19(23)5-7-20/h3-8,15H,9-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.469 g/mol  logS: -4.51234  SlogP: 4.51787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889064  Sterimol/B1: 2.99899  Sterimol/B2: 4.0477  Sterimol/B3: 4.28975
  Sterimol/B4: 6.18563  Sterimol/L: 18.2019 
 
 Surface and Volume Properties
  Accessible surface: 631.159  Positive charged surface: 431.42  Negative charged surface: 199.739  Volume: 355.5
  Hydrophobic surface: 568.95  Hydrophilic surface: 62.209
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02165133
MAYBRIDGE-ZINC04307647