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IFLAB-ZINC05256209

 MMsINC code: MMs02085888
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1ccc(NC(=O)N2CCn3c(ccc3)C2c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C22H22FN3O2/c1-2-28-19-11-5-16(6-12-19)21-20-4-3-13-25(20)14-15-26(21)22(27)24-18-9-7-17(23)8-10-18/h3-13,21H,2,14-15H2,1H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3256 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: 0.159359  Sterimol/B1: 2.61276  Sterimol/B2: 4.22724  Sterimol/B3: 5.36257
  Sterimol/B4: 9.91958  Sterimol/L: 14.3331 
 
 Surface and Volume Properties
  Accessible surface: 647.404  Positive charged surface: 415.378  Negative charged surface: 232.026  Volume: 359.375
  Hydrophobic surface: 579.477  Hydrophilic surface: 67.927
 
 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.