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PUBCHEM-ZINC06694132

 MMsINC code: MMs03842098
Type: Neutral
Formula: C22H24FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CC(OC(C1)C)C)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C22H24FN3O2/c1-15-13-25(14-16(2)28-15)22(27)11-19(17-6-5-7-18(23)10-17)20-12-24-21-8-3-4-9-26(20)21/h3-10,12,15-16,19H,11,13-14H2,1-2H3/t15-,16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=93.4433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.451 g/mol  logS: -3.63551  SlogP: 3.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142446  Sterimol/B1: 4.36949  Sterimol/B2: 4.81041  Sterimol/B3: 4.90865
  Sterimol/B4: 6.30579  Sterimol/L: 15.8358 
 
 Surface and Volume Properties
  Accessible surface: 626.594  Positive charged surface: 398.448  Negative charged surface: 228.146  Volume: 366.75
  Hydrophobic surface: 541.998  Hydrophilic surface: 84.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.