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ASINEX-ZINC01341198

 MMsINC code: MMs00239931
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(CC)c1cc(NC(=O)c2ncccc2)c(OCC)cc1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C24H25N3O4/c1-4-30-21-15-20(27-24(29)18-11-6-7-12-25-18)22(31-5-2)14-19(21)26-23(28)17-10-8-9-16(3)13-17/h6-15H,4-5H2,1-3H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -5.44874  SlogP: 4.69202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273575  Sterimol/B1: 2.26063  Sterimol/B2: 2.77889  Sterimol/B3: 3.81783
  Sterimol/B4: 12.2561  Sterimol/L: 20.8666 
 
 Surface and Volume Properties
  Accessible surface: 758.131  Positive charged surface: 507.095  Negative charged surface: 251.036  Volume: 407.375
  Hydrophobic surface: 625.116  Hydrophilic surface: 133.015
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.