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ASINEX-ZINC01223657

 MMsINC code: MMs00232419
Type: Neutral
Formula: C25H32N2O4
SMILES:   O(CC)c1cc(NC(=O)c2ccc(cc2)C)c(OCC)cc1NC(=O)C1CCCCC1
InChI:   InChI=1/C25H32N2O4/c1-4-30-22-16-21(27-25(29)19-13-11-17(3)12-14-19)23(31-5-2)15-20(22)26-24(28)18-9-7-6-8-10-18/h11-16,18H,4-10H2,1-3H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -6.64058  SlogP: 5.56352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273261  Sterimol/B1: 2.27309  Sterimol/B2: 3.1413  Sterimol/B3: 3.74122
  Sterimol/B4: 12.2608  Sterimol/L: 21.6648 
 
 Surface and Volume Properties
  Accessible surface: 776.315  Positive charged surface: 556.612  Negative charged surface: 219.703  Volume: 425.375
  Hydrophobic surface: 671.73  Hydrophilic surface: 104.585
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.