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IBS-ZINC04085449

 MMsINC code: MMs01879599
Type: Neutral
Formula: C24H24N2O4
SMILES:   O1c2c(ccc(OC(C(=O)NCCc3c4c([nH]c3)cccc4)C)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C24H24N2O4/c1-14-15(2)24(28)30-22-12-18(8-9-19(14)22)29-16(3)23(27)25-11-10-17-13-26-21-7-5-4-6-20(17)21/h4-9,12-13,16,26H,10-11H2,1-3H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -5.78778  SlogP: 4.00647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398677  Sterimol/B1: 2.67836  Sterimol/B2: 3.23318  Sterimol/B3: 4.90662
  Sterimol/B4: 5.54463  Sterimol/L: 22.1012 
 
 Surface and Volume Properties
  Accessible surface: 711.793  Positive charged surface: 423.972  Negative charged surface: 282.811  Volume: 391.375
  Hydrophobic surface: 537.034  Hydrophilic surface: 174.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.