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ASINEX-ZINC04148879

 MMsINC code: MMs00310830
Type: Tautomer
Formula: C24H23N5O2
SMILES:   Oc1n[nH]c(C)c1C(c1c([nH]nc1O)C)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C24H23N5O2/c1-14-20(23(30)27-25-14)22(21-15(2)26-28-24(21)31)18-13-29(12-16-8-4-3-5-9-16)19-11-7-6-10-17(18)19/h3-11,13,22H,12H2,1-2H3,(H2,25,27,30)(H2,26,28,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.481 g/mol  logS: -4.17956  SlogP: 4.61044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166509  Sterimol/B1: 3.34845  Sterimol/B2: 3.39964  Sterimol/B3: 5.31265
  Sterimol/B4: 8.07264  Sterimol/L: 14.7337 
 
 Surface and Volume Properties
  Accessible surface: 621.155  Positive charged surface: 379.264  Negative charged surface: 239.309  Volume: 393.625
  Hydrophobic surface: 419.595  Hydrophilic surface: 201.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00310829
ASINEX-ZINC04148879