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PUBCHEM-ZINC04720084

 MMsINC code: MMs03162944
Type: Neutral
Formula: C21H22FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCOCC1)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C21H22FN3O2/c1-15-4-2-7-20-23-14-19(25(15)20)18(16-5-3-6-17(22)12-16)13-21(26)24-8-10-27-11-9-24/h2-7,12,14,18H,8-11,13H2,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.424 g/mol  logS: -3.28725  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184638  Sterimol/B1: 2.29051  Sterimol/B2: 4.66718  Sterimol/B3: 6.007
  Sterimol/B4: 6.97081  Sterimol/L: 15.9368 
 
 Surface and Volume Properties
  Accessible surface: 599.031  Positive charged surface: 390.492  Negative charged surface: 208.539  Volume: 347.25
  Hydrophobic surface: 546.442  Hydrophilic surface: 52.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.