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CHEMDIV-ZINC06720406

 MMsINC code: MMs00999694
Type: Neutral
Formula: C24H26N2O3
SMILES:   O(C)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CCC3)cccc2)C(=O)CCC
InChI:   InChI=1/C24H26N2O3/c1-3-7-22(28)26-20-10-5-4-8-18(20)25-19-9-6-11-21(27)23(19)24(26)16-12-14-17(29-2)15-13-16/h4-5,8,10,12-15,24-25H,3,6-7,9,11H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -4.99567  SlogP: 5.0977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.346835  Sterimol/B1: 2.91038  Sterimol/B2: 3.62749  Sterimol/B3: 7.54207
  Sterimol/B4: 9.07865  Sterimol/L: 15.319 
 
 Surface and Volume Properties
  Accessible surface: 649.1  Positive charged surface: 458.942  Negative charged surface: 190.158  Volume: 381.375
  Hydrophobic surface: 550.311  Hydrophilic surface: 98.789
 
 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.