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IBS-ZINC02403455

 MMsINC code: MMs01852710
Type: Neutral
Formula: C28H26N4O4
SMILES:   O(C)c1cc(ccc1OC)CCn1c2nc3c(nc2c(C(OCc2ccccc2)=O)c1N)cccc3
InChI:   InChI=1/C28H26N4O4/c1-34-22-13-12-18(16-23(22)35-2)14-15-32-26(29)24(28(33)36-17-19-8-4-3-5-9-19)25-27(32)31-21-11-7-6-10-20(21)30-25/h3-13,16H,14-15,17,29H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.54 g/mol  logS: -6.65831  SlogP: 5.31637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690938  Sterimol/B1: 2.9081  Sterimol/B2: 4.5999  Sterimol/B3: 4.64657
  Sterimol/B4: 12.0161  Sterimol/L: 19.7483 
 
 Surface and Volume Properties
  Accessible surface: 834.369  Positive charged surface: 537.677  Negative charged surface: 296.692  Volume: 458.125
  Hydrophobic surface: 698.426  Hydrophilic surface: 135.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.