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CHEMSTAR-ZINC04508513

 MMsINC code: MMs01113604
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(CC)c1cc(ccc1OCCOc1ccc(cc1)C(C)(C)C)\C=C(\C(=O)N)/C#N
InChI:   InChI=1/C24H28N2O4/c1-5-28-22-15-17(14-18(16-25)23(26)27)6-11-21(22)30-13-12-29-20-9-7-19(8-10-20)24(2,3)4/h6-11,14-15H,5,12-13H2,1-4H3,(H2,26,27)/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -6.82205  SlogP: 4.23288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0297951  Sterimol/B1: 2.43858  Sterimol/B2: 2.86371  Sterimol/B3: 4.38949
  Sterimol/B4: 9.25213  Sterimol/L: 22.3739 
 
 Surface and Volume Properties
  Accessible surface: 759.097  Positive charged surface: 492.756  Negative charged surface: 266.341  Volume: 407.375
  Hydrophobic surface: 508.814  Hydrophilic surface: 250.283
 
 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.