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ENAMINE-ZINC02670493

 MMsINC code: MMs01285051
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(CCCCC)c1ccc(cc1OC)\C=C(\C(=O)Nc1ccccc1C(OC)=O)/C#N
InChI:   InChI=1/C24H26N2O5/c1-4-5-8-13-31-21-12-11-17(15-22(21)29-2)14-18(16-25)23(27)26-20-10-7-6-9-19(20)24(28)30-3/h6-7,9-12,14-15H,4-5,8,13H2,1-3H3,(H,26,27)/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -6.28956  SlogP: 4.59648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399496  Sterimol/B1: 3.08554  Sterimol/B2: 3.32636  Sterimol/B3: 5.15137
  Sterimol/B4: 9.73278  Sterimol/L: 22.3506 
 
 Surface and Volume Properties
  Accessible surface: 757.237  Positive charged surface: 531.437  Negative charged surface: 225.8  Volume: 412
  Hydrophobic surface: 615.89  Hydrophilic surface: 141.347
 
 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.