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PUBCHEM-ZINC01782519

 MMsINC code: MMs02820705
Type: Neutral
Formula: C24H24N2O5
SMILES:   O(C(=O)\C=C\c1ccccc1OC)c1ccc(cc1OC)\C=C(/C(=O)NCCC)\C#N
InChI:   InChI=1/C24H24N2O5/c1-4-13-26-24(28)19(16-25)14-17-9-11-21(22(15-17)30-3)31-23(27)12-10-18-7-5-6-8-20(18)29-2/h5-12,14-15H,4,13H2,1-3H3,(H,26,28)/b12-10+,19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.67341  SlogP: 3.75578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465025  Sterimol/B1: 2.897  Sterimol/B2: 4.46426  Sterimol/B3: 4.58435
  Sterimol/B4: 7.84399  Sterimol/L: 23.588 
 
 Surface and Volume Properties
  Accessible surface: 770.168  Positive charged surface: 499.779  Negative charged surface: 270.389  Volume: 410.25
  Hydrophobic surface: 607.773  Hydrophilic surface: 162.395
 
 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.