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ASINEX-ZINC04894958

 MMsINC code: MMs00397488
Type: Neutral
Formula: C23H23N5OS
SMILES:   s1nc(c2ncnc(N3CCN(CC3)Cc3ccccc3)c12)-c1ccc(OC)cc1
InChI:   InChI=1/C23H23N5OS/c1-29-19-9-7-18(8-10-19)20-21-22(30-26-20)23(25-16-24-21)28-13-11-27(12-14-28)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.537 g/mol  logS: -5.30353  SlogP: 4.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319008  Sterimol/B1: 3.63459  Sterimol/B2: 4.3751  Sterimol/B3: 4.8032
  Sterimol/B4: 4.94774  Sterimol/L: 21.3047 
 
 Surface and Volume Properties
  Accessible surface: 698.547  Positive charged surface: 520.437  Negative charged surface: 178.11  Volume: 394.25
  Hydrophobic surface: 593.225  Hydrophilic surface: 105.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs00397489
ASINEX-ZINC04894958