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IBS-ZINC02393369

 MMsINC code: MMs01849387
Type: Neutral
Formula: C25H23N5O4
SMILES:   o1cccc1CNC(=O)c1c2nc3c(nc2n(Cc2cc(OC)c(OC)cc2)c1N)cccc3
InChI:   InChI=1/C25H23N5O4/c1-32-19-10-9-15(12-20(19)33-2)14-30-23(26)21(25(31)27-13-16-6-5-11-34-16)22-24(30)29-18-8-4-3-7-17(18)28-22/h3-12H,13-14,26H2,1-2H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.49 g/mol  logS: -6.11281  SlogP: 4.288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26022  Sterimol/B1: 2.3419  Sterimol/B2: 4.84272  Sterimol/B3: 7.51091
  Sterimol/B4: 11.0156  Sterimol/L: 15.3458 
 
 Surface and Volume Properties
  Accessible surface: 763.952  Positive charged surface: 490.506  Negative charged surface: 273.445  Volume: 424.25
  Hydrophobic surface: 604.713  Hydrophilic surface: 159.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.