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IBS-ZINC02241279

 MMsINC code: MMs01813351
Type: Neutral
Formula: C26H24N4O4
SMILES:   O(c1ccc(NC2=NC(=O)N3C(=C2)c2cc(OC)c(OC)cc2CC3)cc1)c1ccc(N)cc
1
InChI:   InChI=1/C26H24N4O4/c1-32-23-13-16-11-12-30-22(21(16)14-24(23)33-2)15-25(29-26(30)31)28-18-5-9-20(10-6-18)34-19-7-3-17(27)4-8-19/h3-10,13-15H,11-12,27H2,1-2H3,(H,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.502 g/mol  logS: -6.08061  SlogP: 4.92147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235779  Sterimol/B1: 2.32145  Sterimol/B2: 3.24457  Sterimol/B3: 4.35536
  Sterimol/B4: 7.32945  Sterimol/L: 22.1803 
 
 Surface and Volume Properties
  Accessible surface: 754.523  Positive charged surface: 527.21  Negative charged surface: 227.313  Volume: 425.625
  Hydrophobic surface: 600.691  Hydrophilic surface: 153.832
 
 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: no related molecules available.