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ASINEX-ZINC04898621

 MMsINC code: MMs00398745
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1CC(=O)N(c2c1cccc2)CC(=O)N(CC(=O)NC1CCCC1)c1ccccc1C
InChI:   InChI=1/C24H27N3O4/c1-17-8-2-5-11-19(17)26(14-22(28)25-18-9-3-4-10-18)23(29)15-27-20-12-6-7-13-21(20)31-16-24(27)30/h2,5-8,11-13,18H,3-4,9-10,14-16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.8596  SlogP: 2.81242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180047  Sterimol/B1: 2.81537  Sterimol/B2: 3.27512  Sterimol/B3: 6.69817
  Sterimol/B4: 10.2244  Sterimol/L: 16.2708 
 
 Surface and Volume Properties
  Accessible surface: 698.7  Positive charged surface: 462.212  Negative charged surface: 236.487  Volume: 410.625
  Hydrophobic surface: 606.362  Hydrophilic surface: 92.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.