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CHEMBLOCK-ZINC04593738

 MMsINC code: MMs00560181
Type: Neutral
Formula: C23H21N3O4
SMILES:   o1cccc1C(=O)N\C(=C\c1occc1)\C(=O)NCCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H21N3O4/c1-15-17(18-7-2-3-8-19(18)25-15)10-11-24-22(27)20(14-16-6-4-12-29-16)26-23(28)21-9-5-13-30-21/h2-9,12-14,25H,10-11H2,1H3,(H,24,27)(H,26,28)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.97865  SlogP: 3.79209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993002  Sterimol/B1: 2.05498  Sterimol/B2: 5.98937  Sterimol/B3: 6.49753
  Sterimol/B4: 8.26931  Sterimol/L: 18.2526 
 
 Surface and Volume Properties
  Accessible surface: 704.311  Positive charged surface: 388.979  Negative charged surface: 311.064  Volume: 383
  Hydrophobic surface: 596.363  Hydrophilic surface: 107.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.