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ASINEX-ZINC00871928

 MMsINC code: MMs00202186
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(CC)c1ccc(NC(=O)\C(=C/c2c3c(n(c2)CC(OCC)=O)cccc3)\C#N)cc1
InChI:   InChI=1/C24H23N3O4/c1-3-30-20-11-9-19(10-12-20)26-24(29)17(14-25)13-18-15-27(16-23(28)31-4-2)22-8-6-5-7-21(18)22/h5-13,15H,3-4,16H2,1-2H3,(H,26,29)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.54453  SlogP: 4.41518  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0191258  Sterimol/B1: 3.30016  Sterimol/B2: 3.34137  Sterimol/B3: 5.60537
  Sterimol/B4: 6.90392  Sterimol/L: 22.6604 
 
 Surface and Volume Properties
  Accessible surface: 755.352  Positive charged surface: 455.802  Negative charged surface: 294.137  Volume: 403.75
  Hydrophobic surface: 573.104  Hydrophilic surface: 182.248
 
 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.