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ASINEX-ZINC04024286

 MMsINC code: MMs00297152
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(C)C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCCO
InChI:   InChI=1/C22H26N2O4/c1-16(2)28-19-11-9-17(10-12-19)15-20(22(27)23-13-6-14-25)24-21(26)18-7-4-3-5-8-18/h3-5,7-12,15-16,25H,6,13-14H2,1-2H3,(H,23,27)(H,24,26)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.74688  SlogP: 2.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044169  Sterimol/B1: 2.23528  Sterimol/B2: 4.20679  Sterimol/B3: 5.02281
  Sterimol/B4: 8.03697  Sterimol/L: 19.8016 
 
 Surface and Volume Properties
  Accessible surface: 698.46  Positive charged surface: 453.698  Negative charged surface: 244.762  Volume: 378.5
  Hydrophobic surface: 538.335  Hydrophilic surface: 160.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.