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CHEMDIV-ZINC06940045

 MMsINC code: MMs01065872
Type: Neutral
Formula: C22H19FN4O2
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)Nc3cc(OC)ccc3)c2-n2cccc2)cc1
InChI:   InChI=1/C22H19FN4O2/c1-15-20(21(28)24-17-6-5-7-19(14-17)29-2)22(26-12-3-4-13-26)27(25-15)18-10-8-16(23)9-11-18/h3-14H,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=120.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.418 g/mol  logS: -4.63988  SlogP: 4.37142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527012  Sterimol/B1: 2.39174  Sterimol/B2: 3.11991  Sterimol/B3: 3.99224
  Sterimol/B4: 9.23836  Sterimol/L: 18.7177 
 
 Surface and Volume Properties
  Accessible surface: 642.518  Positive charged surface: 361.05  Negative charged surface: 281.467  Volume: 365.25
  Hydrophobic surface: 563.157  Hydrophilic surface: 79.361
 
 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.