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ASINEX-ZINC04980478

 MMsINC code: MMs00420997
Type: Neutral
Formula: C25H25FN4
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C(C=C2N2CC(CC(C2)C)C)c2ccccc2)c1
InChI:   InChI=1/C25H25FN4/c1-17-12-18(2)16-29(15-17)25-14-22(19-6-4-3-5-7-19)27-24-13-23(28-30(24)25)20-8-10-21(26)11-9-20/h3-11,13-14,17-18H,12,15-16H2,1-2H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.501 g/mol  logS: -6.77164  SlogP: 5.5999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812303  Sterimol/B1: 2.21684  Sterimol/B2: 2.32287  Sterimol/B3: 6.28359
  Sterimol/B4: 11.5863  Sterimol/L: 17.3838 
 
 Surface and Volume Properties
  Accessible surface: 684.917  Positive charged surface: 408.737  Negative charged surface: 276.18  Volume: 398.625
  Hydrophobic surface: 609.754  Hydrophilic surface: 75.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.