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PUBCHEM-ZINC05881312

 MMsINC code: MMs03426653
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)\C=C(\C(=O)NC(C)c1ccccc1)/C#N
InChI:   InChI=1/C26H24N2O3/c1-19(22-11-7-4-8-12-22)28-26(29)23(17-27)15-21-13-14-24(25(16-21)30-2)31-18-20-9-5-3-6-10-20/h3-16,19H,18H2,1-2H3,(H,28,29)/b23-15-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.38756  SlogP: 5.42048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691185  Sterimol/B1: 1.969  Sterimol/B2: 5.04541  Sterimol/B3: 6.65949
  Sterimol/B4: 6.93328  Sterimol/L: 19.8228 
 
 Surface and Volume Properties
  Accessible surface: 736.214  Positive charged surface: 437.816  Negative charged surface: 298.398  Volume: 411.875
  Hydrophobic surface: 616.625  Hydrophilic surface: 119.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.