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IBS-ZINC02398299

 MMsINC code: MMs01850942
Type: Neutral
Formula: C27H22N6O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccc(-n2c3nc4c(nc3c(C#N)c2N)cccc4
)cc1
InChI:   InChI=1/C27H22N6O4/c1-35-21-12-15(13-22(36-2)24(21)37-3)27(34)30-16-8-10-17(11-9-16)33-25(29)18(14-28)23-26(33)32-20-7-5-4-6-19(20)31-23/h4-13H,29H2,1-3H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.511 g/mol  logS: -6.87447  SlogP: 4.30568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926677  Sterimol/B1: 2.2068  Sterimol/B2: 5.24043  Sterimol/B3: 7.16796
  Sterimol/B4: 9.11688  Sterimol/L: 21.4817 
 
 Surface and Volume Properties
  Accessible surface: 805.782  Positive charged surface: 544.691  Negative charged surface: 261.092  Volume: 453.875
  Hydrophobic surface: 590.425  Hydrophilic surface: 215.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.