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ASINEX-ZINC01340904

 MMsINC code: MMs00239824
Type: Neutral
Formula: C22H25FN4
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C3C(CCC3)=C2N2CC(CC(C2)C)C)c1
InChI:   InChI=1/C22H25FN4/c1-14-10-15(2)13-26(12-14)22-18-4-3-5-19(18)24-21-11-20(25-27(21)22)16-6-8-17(23)9-7-16/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.468 g/mol  logS: -5.12778  SlogP: 5.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11969  Sterimol/B1: 2.22132  Sterimol/B2: 2.292  Sterimol/B3: 6.21706
  Sterimol/B4: 9.58906  Sterimol/L: 16.1029 
 
 Surface and Volume Properties
  Accessible surface: 607.883  Positive charged surface: 395.941  Negative charged surface: 211.942  Volume: 359.25
  Hydrophobic surface: 537.633  Hydrophilic surface: 70.25
 
 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.