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IBS-ZINC05246706

 MMsINC code: MMs01934233
Type: Neutral
Formula: C22H25FN2O2
SMILES:   Fc1ccc(cc1)COc1ccc2c(cccc2)c1CNCCNCCO
InChI:   InChI=1/C22H25FN2O2/c23-19-8-5-17(6-9-19)16-27-22-10-7-18-3-1-2-4-20(18)21(22)15-25-12-11-24-13-14-26/h1-10,24-26H,11-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.452 g/mol  logS: -4.68092  SlogP: 3.7622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778636  Sterimol/B1: 2.49785  Sterimol/B2: 3.46023  Sterimol/B3: 3.71729
  Sterimol/B4: 13.7338  Sterimol/L: 15.9024 
 
 Surface and Volume Properties
  Accessible surface: 702.922  Positive charged surface: 457.639  Negative charged surface: 235.068  Volume: 367
  Hydrophobic surface: 611.554  Hydrophilic surface: 91.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01934234
IBS-ZINC05246706