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IFLAB-ZINC05256224

 MMsINC code: MMs02085903
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1ccccc1NC(=O)N1CCn2c(ccc2)C1c1ccc(OCC)cc1
InChI:   InChI=1/C22H22FN3O2/c1-2-28-17-11-9-16(10-12-17)21-20-8-5-13-25(20)14-15-26(21)22(27)24-19-7-4-3-6-18(19)23/h3-13,21H,2,14-15H2,1H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -4.16956  SlogP: 5.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130042  Sterimol/B1: 3.24761  Sterimol/B2: 3.48293  Sterimol/B3: 4.85218
  Sterimol/B4: 10.1481  Sterimol/L: 16.4302 
 
 Surface and Volume Properties
  Accessible surface: 642.307  Positive charged surface: 395.787  Negative charged surface: 246.52  Volume: 361.25
  Hydrophobic surface: 558.651  Hydrophilic surface: 83.656
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.