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PUBCHEM-ZINC02958600

 MMsINC code: MMs02967003
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(CC)c1cc(ccc1OCCOc1ccc(cc1)C(CC)C)\C=C(\C(=O)N)/C#N
InChI:   InChI=1/C24H28N2O4/c1-4-17(3)19-7-9-21(10-8-19)29-12-13-30-22-11-6-18(15-23(22)28-5-2)14-20(16-25)24(26)27/h6-11,14-15,17H,4-5,12-13H2,1-3H3,(H2,26,27)/b20-14+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -6.82205  SlogP: 4.44888  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0276715  Sterimol/B1: 3.53215  Sterimol/B2: 3.73462  Sterimol/B3: 4.02051
  Sterimol/B4: 8.07614  Sterimol/L: 23.0782 
 
 Surface and Volume Properties
  Accessible surface: 766.378  Positive charged surface: 505.514  Negative charged surface: 260.864  Volume: 410.125
  Hydrophobic surface: 528.878  Hydrophilic surface: 237.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.