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ASINEX-ZINC04905694

 MMsINC code: MMs00401084
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(C(=O)C(NC(OCC(C)C)=O)Cc1c2c([nH]c1)cccc2)CC(=O)c1ccccc1
InChI:   InChI=1/C24H26N2O5/c1-16(2)14-31-24(29)26-21(12-18-13-25-20-11-7-6-10-19(18)20)23(28)30-15-22(27)17-8-4-3-5-9-17/h3-11,13,16,21,25H,12,14-15H2,1-2H3,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.19737  SlogP: 3.88727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379743  Sterimol/B1: 2.30166  Sterimol/B2: 2.65577  Sterimol/B3: 4.85624
  Sterimol/B4: 11.2304  Sterimol/L: 20.4972 
 
 Surface and Volume Properties
  Accessible surface: 737.273  Positive charged surface: 458.591  Negative charged surface: 275.611  Volume: 408.75
  Hydrophobic surface: 557.698  Hydrophilic surface: 179.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.