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CHEMSTAR-ZINC00674540

 MMsINC code: MMs01076189
Type: Neutral
Formula: C21H23N3O3
SMILES:   Oc1ccccc1\C=N\NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChI:   InChI=1/C21H23N3O3/c25-19-9-5-4-8-17(19)14-22-24-21(27)16-10-12-18(13-11-16)23-20(26)15-6-2-1-3-7-15/h4-5,8-15,25H,1-3,6-7H2,(H,23,26)(H,24,27)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -5.23281  SlogP: 3.6749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122595  Sterimol/B1: 2.56286  Sterimol/B2: 3.04603  Sterimol/B3: 3.30823
  Sterimol/B4: 6.45201  Sterimol/L: 22.5966 
 
 Surface and Volume Properties
  Accessible surface: 668.582  Positive charged surface: 432.67  Negative charged surface: 235.911  Volume: 356
  Hydrophobic surface: 528.78  Hydrophilic surface: 139.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.