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PUBCHEM-ZINC05791082

 MMsINC code: MMs03387191
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(CC)c1ccc(cc1)/C(/NO)=C/C\C=C(\NO)/c1ccc(OCC)cc1
InChI:   InChI=1/C21H26N2O4/c1-3-26-18-12-8-16(9-13-18)20(22-24)6-5-7-21(23-25)17-10-14-19(15-11-17)27-4-2/h6-15,22-25H,3-5H2,1-2H3/b20-6+,21-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.89568  SlogP: 4.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155089  Sterimol/B1: 2.47445  Sterimol/B2: 3.60656  Sterimol/B3: 6.02016
  Sterimol/B4: 10.4309  Sterimol/L: 15.2951 
 
 Surface and Volume Properties
  Accessible surface: 700.985  Positive charged surface: 473.169  Negative charged surface: 227.815  Volume: 369.875
  Hydrophobic surface: 465.814  Hydrophilic surface: 235.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.