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ASINEX-ZINC01341453

 MMsINC code: MMs00240025
Type: Neutral
Formula: C22H20FN5
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C3C(CCCC3)=C2NCc2cccnc2)c1
InChI:   InChI=1/C22H20FN5/c23-17-9-7-16(8-10-17)20-12-21-26-19-6-2-1-5-18(19)22(28(21)27-20)25-14-15-4-3-11-24-13-15/h3-4,7-13,25H,1-2,5-6,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.435 g/mol  logS: -4.86412  SlogP: 4.9691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470946  Sterimol/B1: 2.52687  Sterimol/B2: 3.04654  Sterimol/B3: 4.71045
  Sterimol/B4: 11.2733  Sterimol/L: 16.416 
 
 Surface and Volume Properties
  Accessible surface: 635.549  Positive charged surface: 401.747  Negative charged surface: 233.802  Volume: 355.125
  Hydrophobic surface: 586.233  Hydrophilic surface: 49.316
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.