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CHEMBLOCK-ZINC02452561

 MMsINC code: MMs00531758
Type: Neutral
Formula: C24H23N3O4
SMILES:   O1c2c(-c3nc(nc(NC(=O)CC)c3C1=O)-c1ccc(OCCCC)cc1)cccc2
InChI:   InChI=1/C24H23N3O4/c1-3-5-14-30-16-12-10-15(11-13-16)22-26-21-17-8-6-7-9-18(17)31-24(29)20(21)23(27-22)25-19(28)4-2/h6-13H,3-5,14H2,1-2H3,(H,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -8.06594  SlogP: 4.8706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0083107  Sterimol/B1: 2.37596  Sterimol/B2: 2.42299  Sterimol/B3: 7.73632
  Sterimol/B4: 8.18161  Sterimol/L: 19.0318 
 
 Surface and Volume Properties
  Accessible surface: 714.693  Positive charged surface: 451.043  Negative charged surface: 253.552  Volume: 397.875
  Hydrophobic surface: 550.448  Hydrophilic surface: 164.245
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.