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IBS-ZINC04825271

 MMsINC code: MMs01899020
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C)c1ccccc1\C=C\C(=O)NCC(=O)N\N=C\1/c2c(N(C(C)C)C/1=O)cccc2
InChI:   InChI=1/C23H24N4O4/c1-15(2)27-18-10-6-5-9-17(18)22(23(27)30)26-25-21(29)14-24-20(28)13-12-16-8-4-7-11-19(16)31-3/h4-13,15H,14H2,1-3H3,(H,24,28)(H,25,29)/b13-12+,26-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -5.46508  SlogP: 2.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00954164  Sterimol/B1: 2.37421  Sterimol/B2: 2.39059  Sterimol/B3: 4.87502
  Sterimol/B4: 8.63462  Sterimol/L: 22.0112 
 
 Surface and Volume Properties
  Accessible surface: 743.408  Positive charged surface: 463.048  Negative charged surface: 280.36  Volume: 403.125
  Hydrophobic surface: 558.041  Hydrophilic surface: 185.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.