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CHEMSTAR-ZINC04508551

 MMsINC code: MMs01113617
Type: Neutral
Formula: C23H24N2O4
SMILES:   O(CCOc1ccc(cc1)C)c1c(cc(cc1OC)\C=C(\C(=O)N)/C#N)CC=C
InChI:   InChI=1/C23H24N2O4/c1-4-5-18-12-17(13-19(15-24)23(25)26)14-21(27-3)22(18)29-11-10-28-20-8-6-16(2)7-9-20/h4,6-9,12-14H,1,5,10-11H2,2-3H3,(H2,25,26)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -6.10734  SlogP: 3.58217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403517  Sterimol/B1: 3.76829  Sterimol/B2: 4.26468  Sterimol/B3: 5.16603
  Sterimol/B4: 7.07802  Sterimol/L: 20.7222 
 
 Surface and Volume Properties
  Accessible surface: 712.124  Positive charged surface: 463.903  Negative charged surface: 248.221  Volume: 391.5
  Hydrophobic surface: 506.343  Hydrophilic surface: 205.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.