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IBS-ZINC02433886

 MMsINC code: MMs01862790
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(CC)c1cc(ccc1OCC)\C=C/1\N=C(N(CCOC(=O)C)C\1=O)c1ccccc1
InChI:   InChI=1/C24H26N2O5/c1-4-29-21-12-11-18(16-22(21)30-5-2)15-20-24(28)26(13-14-31-17(3)27)23(25-20)19-9-7-6-8-10-19/h6-12,15-16H,4-5,13-14H2,1-3H3/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.56592  SlogP: 3.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113231  Sterimol/B1: 2.57238  Sterimol/B2: 4.37309  Sterimol/B3: 5.33078
  Sterimol/B4: 9.28982  Sterimol/L: 18.6225 
 
 Surface and Volume Properties
  Accessible surface: 743.422  Positive charged surface: 500.918  Negative charged surface: 242.504  Volume: 408.25
  Hydrophobic surface: 609.496  Hydrophilic surface: 133.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.