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PUBCHEM-ZINC05795409

 MMsINC code: MMs03389672
Type: Neutral
Formula: C21H22F2N2O2
SMILES:   Fc1cc(NC2=NC3(CCCC3)Cc3c2cc(OC)c(OC)c3)ccc1F
InChI:   InChI=1/C21H22F2N2O2/c1-26-18-9-13-12-21(7-3-4-8-21)25-20(15(13)11-19(18)27-2)24-14-5-6-16(22)17(23)10-14/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=117.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.415 g/mol  logS: -5.28015  SlogP: 4.70957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972975  Sterimol/B1: 2.90206  Sterimol/B2: 4.67576  Sterimol/B3: 5.42794
  Sterimol/B4: 7.09335  Sterimol/L: 16.4757 
 
 Surface and Volume Properties
  Accessible surface: 615.316  Positive charged surface: 425.895  Negative charged surface: 189.421  Volume: 345.375
  Hydrophobic surface: 584.13  Hydrophilic surface: 31.186
 
 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.