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IFLAB-ZINC05152925

 MMsINC code: MMs02074294
Type: Neutral
Formula: C22H21FN2O2
SMILES:   Fc1cc(ccc1)C(=O)NCC(N1CCc2c(C1)cccc2)c1occc1
InChI:   InChI=1/C22H21FN2O2/c23-19-8-3-7-17(13-19)22(26)24-14-20(21-9-4-12-27-21)25-11-10-16-5-1-2-6-18(16)15-25/h1-9,12-13,20H,10-11,14-15H2,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.42 g/mol  logS: -5.19512  SlogP: 4.30997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16963  Sterimol/B1: 2.55159  Sterimol/B2: 3.57568  Sterimol/B3: 4.55805
  Sterimol/B4: 10.3813  Sterimol/L: 14.7864 
 
 Surface and Volume Properties
  Accessible surface: 627.802  Positive charged surface: 343.97  Negative charged surface: 283.832  Volume: 348.875
  Hydrophobic surface: 587.665  Hydrophilic surface: 40.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02074295
IFLAB-ZINC05152925