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PUBCHEM-ZINC04382626

 MMsINC code: MMs03118222
Type: Neutral
Formula: C20H22FN3O
SMILES:   Fc1ccccc1C(CC(=O)NCCC)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C20H22FN3O/c1-3-10-22-19(25)12-16(15-8-4-5-9-17(15)21)18-13-23-20-14(2)7-6-11-24(18)20/h4-9,11,13,16H,3,10,12H2,1-2H3,(H,22,25)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.414 g/mol  logS: -3.34153  SlogP: 3.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111026  Sterimol/B1: 2.99829  Sterimol/B2: 4.26634  Sterimol/B3: 4.54782
  Sterimol/B4: 7.86092  Sterimol/L: 17.8955 
 
 Surface and Volume Properties
  Accessible surface: 612.615  Positive charged surface: 394.735  Negative charged surface: 217.88  Volume: 336.875
  Hydrophobic surface: 542.041  Hydrophilic surface: 70.574
 
 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: no related molecules available.