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PUBCHEM-ZINC06792057

 MMsINC code: MMs03860446
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(CC(=O)NN\C(=C\C1(O)c2c(NC1=O)cccc2)\C)c1ccc(cc1C)C(C)C
InChI:   InChI=1/C23H27N3O4/c1-14(2)17-9-10-20(15(3)11-17)30-13-21(27)26-25-16(4)12-23(29)18-7-5-6-8-19(18)24-22(23)28/h5-12,14,25,29H,13H2,1-4H3,(H,24,28)(H,26,27)/b16-12-/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -5.46497  SlogP: 3.17322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421619  Sterimol/B1: 2.11286  Sterimol/B2: 3.11963  Sterimol/B3: 4.8024
  Sterimol/B4: 8.3522  Sterimol/L: 20.6542 
 
 Surface and Volume Properties
  Accessible surface: 723.534  Positive charged surface: 453.703  Negative charged surface: 269.831  Volume: 397.25
  Hydrophobic surface: 529.328  Hydrophilic surface: 194.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.