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ASINEX-ZINC04611186

 MMsINC code: MMs00355908
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C(=O)C)CCCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C21H22N2O4/c1-16(24)27-14-8-13-22-21(26)19(15-17-9-4-2-5-10-17)23-20(25)18-11-6-3-7-12-18/h2-7,9-12,15H,8,13-14H2,1H3,(H,22,26)(H,23,25)/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.66015  SlogP: 2.5269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642105  Sterimol/B1: 2.47139  Sterimol/B2: 2.5152  Sterimol/B3: 4.85439
  Sterimol/B4: 10.0668  Sterimol/L: 18.59 
 
 Surface and Volume Properties
  Accessible surface: 671.792  Positive charged surface: 403.839  Negative charged surface: 267.953  Volume: 358.625
  Hydrophobic surface: 566.021  Hydrophilic surface: 105.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.