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PUBCHEM-ZINC06357608

 MMsINC code: MMs03683954
Type: Neutral
Formula: C21H28FN3O2
SMILES:   Fc1ccc(cc1)C1(CCCC1)C(=O)Nc1cn(nc1)CCC(OC)(C)C
InChI:   InChI=1/C21H28FN3O2/c1-20(2,27-3)12-13-25-15-18(14-23-25)24-19(26)21(10-4-5-11-21)16-6-8-17(22)9-7-16/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=106.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.472 g/mol  logS: -4.37214  SlogP: 4.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525253  Sterimol/B1: 2.36378  Sterimol/B2: 5.13734  Sterimol/B3: 5.35158
  Sterimol/B4: 5.91375  Sterimol/L: 17.4249 
 
 Surface and Volume Properties
  Accessible surface: 655.413  Positive charged surface: 447.933  Negative charged surface: 207.48  Volume: 368.625
  Hydrophobic surface: 567.136  Hydrophilic surface: 88.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.