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IBS-ZINC04811592

 MMsINC code: MMs01895221
Type: Neutral
Formula: C23H26N2O5
SMILES:   O=C1c2c(ccc(C(=O)NCCCOC(C)C)c2NCCO)C(=O)c2c1cccc2
InChI:   InChI=1/C23H26N2O5/c1-14(2)30-13-5-10-25-23(29)18-9-8-17-19(20(18)24-11-12-26)22(28)16-7-4-3-6-15(16)21(17)27/h3-4,6-9,14,24,26H,5,10-13H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -4.62388  SlogP: 2.4111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019463  Sterimol/B1: 2.5023  Sterimol/B2: 4.49429  Sterimol/B3: 4.56079
  Sterimol/B4: 7.42795  Sterimol/L: 21.8138 
 
 Surface and Volume Properties
  Accessible surface: 709.33  Positive charged surface: 501.279  Negative charged surface: 208.051  Volume: 394.5
  Hydrophobic surface: 519.625  Hydrophilic surface: 189.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.