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ASINEX-ZINC00673967

 MMsINC code: MMs00147770
Type: Neutral
Formula: C19H20F4N4O
SMILES:   Fc1ccc(cc1)C1Nc2n(nc(c2)C(=O)NC2CCCC2)C(C1)C(F)(F)F
InChI:   InChI=1/C19H20F4N4O/c20-12-7-5-11(6-8-12)14-9-16(19(21,22)23)27-17(25-14)10-15(26-27)18(28)24-13-3-1-2-4-13/h5-8,10,13-14,16,25H,1-4,9H2,(H,24,28)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.388 g/mol  logS: -4.5741  SlogP: 4.9658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484019  Sterimol/B1: 2.48962  Sterimol/B2: 4.35641  Sterimol/B3: 4.57146
  Sterimol/B4: 5.14716  Sterimol/L: 19.359 
 
 Surface and Volume Properties
  Accessible surface: 626.398  Positive charged surface: 345.207  Negative charged surface: 281.191  Volume: 339.5
  Hydrophobic surface: 463.263  Hydrophilic surface: 163.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.