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ASINEX-ZINC04905908

 MMsINC code: MMs00401170
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C1Nc2n(nc(c2C=C1CNCc1cccnc1)-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C26H23N5O/c1-18-9-11-20(12-10-18)24-23-14-21(17-28-16-19-6-5-13-27-15-19)26(32)29-25(23)31(30-24)22-7-3-2-4-8-22/h2-15,28H,16-17H2,1H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -5.83575  SlogP: 4.63442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084443  Sterimol/B1: 1.969  Sterimol/B2: 4.24156  Sterimol/B3: 4.28674
  Sterimol/B4: 13.6992  Sterimol/L: 16.8654 
 
 Surface and Volume Properties
  Accessible surface: 748.238  Positive charged surface: 447.63  Negative charged surface: 300.608  Volume: 414.625
  Hydrophobic surface: 640.954  Hydrophilic surface: 107.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00401171
ASINEX-ZINC04905908