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IBS-ZINC02406573

 MMsINC code: MMs01853780
Type: Neutral
Formula: C26H29NO3
SMILES:   O(C)c1ccccc1C(CC(=O)NCc1ccccc1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C26H29NO3/c1-19(2)30-22-15-13-21(14-16-22)24(23-11-7-8-12-25(23)29-3)17-26(28)27-18-20-9-5-4-6-10-20/h4-16,19,24H,17-18H2,1-3H3,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.522 g/mol  logS: -5.63994  SlogP: 5.5872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101622  Sterimol/B1: 3.66957  Sterimol/B2: 4.41925  Sterimol/B3: 5.4289
  Sterimol/B4: 8.22345  Sterimol/L: 19.8792 
 
 Surface and Volume Properties
  Accessible surface: 748.438  Positive charged surface: 492.385  Negative charged surface: 256.053  Volume: 415.625
  Hydrophobic surface: 665.021  Hydrophilic surface: 83.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.