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ASINEX-ZINC06674689

 MMsINC code: MMs00442040
Type: Tautomer
Formula: C23H20N4
SMILES:   [nH]1c2C3N(CCc2c2c1cccc2)C(Nc1c3cccc1)c1cccnc1
InChI:   InChI=1/C23H20N4/c1-3-9-19-16(7-1)17-11-13-27-22(21(17)25-19)18-8-2-4-10-20(18)26-23(27)15-6-5-12-24-14-15/h1-10,12,14,22-23,25-26H,11,13H2/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.441 g/mol  logS: -3.98671  SlogP: 4.82567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164738  Sterimol/B1: 3.69618  Sterimol/B2: 3.77052  Sterimol/B3: 4.46559
  Sterimol/B4: 7.37861  Sterimol/L: 14.7454 
 
 Surface and Volume Properties
  Accessible surface: 578.636  Positive charged surface: 374.857  Negative charged surface: 198.236  Volume: 344.25
  Hydrophobic surface: 526.159  Hydrophilic surface: 52.477
 
 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: 0
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Parent related molecule:


MMs00442039
ASINEX-ZINC06674689