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IBS-ZINC02352065

 MMsINC code: MMs01840680
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(CC)c1ccc(N2C(=O)\C(=C/c3c4c(n(c3)CCC)cccc4)\C(=O)NC2=O)cc1
InChI:   InChI=1/C24H23N3O4/c1-3-13-26-15-16(19-7-5-6-8-21(19)26)14-20-22(28)25-24(30)27(23(20)29)17-9-11-18(12-10-17)31-4-2/h5-12,14-15H,3-4,13H2,1-2H3,(H,25,28,30)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.61945  SlogP: 4.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13536  Sterimol/B1: 2.05597  Sterimol/B2: 2.20422  Sterimol/B3: 6.37205
  Sterimol/B4: 11.1235  Sterimol/L: 16.8846 
 
 Surface and Volume Properties
  Accessible surface: 710.55  Positive charged surface: 441.278  Negative charged surface: 263.876  Volume: 395.875
  Hydrophobic surface: 529.212  Hydrophilic surface: 181.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.