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CHEMDIV-ZINC06940042

 MMsINC code: MMs01065871
Type: Neutral
Formula: C23H21FN4O3
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)Nc3cc(OC)c(OC)cc3)c2-n2cccc2)cc1
InChI:   InChI=1/C23H21FN4O3/c1-15-21(22(29)25-17-8-11-19(30-2)20(14-17)31-3)23(27-12-4-5-13-27)28(26-15)18-9-6-16(24)7-10-18/h4-14H,1-3H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=139.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.444 g/mol  logS: -4.69026  SlogP: 4.38002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817016  Sterimol/B1: 2.15557  Sterimol/B2: 2.2969  Sterimol/B3: 5.86951
  Sterimol/B4: 9.13277  Sterimol/L: 19.2404 
 
 Surface and Volume Properties
  Accessible surface: 684.814  Positive charged surface: 424.562  Negative charged surface: 260.252  Volume: 391.25
  Hydrophobic surface: 602.561  Hydrophilic surface: 82.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.