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ENAMINE-ZINC02670461

 MMsINC code: MMs01285027
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(CCCC)c1ccc(cc1OC)\C=C(\C(=O)Nc1ccccc1C(OCC)=O)/C#N
InChI:   InChI=1/C24H26N2O5/c1-4-6-13-31-21-12-11-17(15-22(21)29-3)14-18(16-25)23(27)26-20-10-8-7-9-19(20)24(28)30-5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,26,27)/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -6.10155  SlogP: 4.59648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442894  Sterimol/B1: 3.20489  Sterimol/B2: 3.58767  Sterimol/B3: 5.1183
  Sterimol/B4: 8.76496  Sterimol/L: 20.9256 
 
 Surface and Volume Properties
  Accessible surface: 774.266  Positive charged surface: 527.884  Negative charged surface: 246.383  Volume: 412.75
  Hydrophobic surface: 608.582  Hydrophilic surface: 165.684
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.