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CHEMBLOCK-ZINC04523905

 MMsINC code: MMs00554920
Type: Neutral
Formula: C21H23N3O4
SMILES:   Oc1cc(O)ccc1/C(=N\NC(=O)C1CCN(CC1)C(=O)c1ccccc1)/C
InChI:   InChI=1/C21H23N3O4/c1-14(18-8-7-17(25)13-19(18)26)22-23-20(27)15-9-11-24(12-10-15)21(28)16-5-3-2-4-6-16/h2-8,13,15,25-26H,9-12H2,1H3,(H,23,27)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.49585  SlogP: 2.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05721  Sterimol/B1: 2.54405  Sterimol/B2: 3.16447  Sterimol/B3: 5.66625
  Sterimol/B4: 6.63969  Sterimol/L: 19.6419 
 
 Surface and Volume Properties
  Accessible surface: 655.373  Positive charged surface: 413.058  Negative charged surface: 242.315  Volume: 360.625
  Hydrophobic surface: 488.506  Hydrophilic surface: 166.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.