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CHEMBRIDGE-ZINC04873245

 MMsINC code: MMs00808298
Type: Neutral
Formula: C21H19N3O4
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)Nc1ccc(cc1)C(=O)Nc1ncccc1
InChI:   InChI=1/C21H19N3O4/c25-19(24-16-3-1-2-10-22-16)12-6-8-15(9-7-12)23-20(26)17-13-4-5-14(11-13)18(17)21(27)28/h1-10,13-14,17-18H,11H2,(H,23,26)(H,27,28)(H,22,24,25)/t13-,14+,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -2.95056  SlogP: 2.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375113  Sterimol/B1: 3.5091  Sterimol/B2: 3.96717  Sterimol/B3: 4.2897
  Sterimol/B4: 4.79137  Sterimol/L: 19.7383 
 
 Surface and Volume Properties
  Accessible surface: 608.337  Positive charged surface: 399.067  Negative charged surface: 209.269  Volume: 346.375
  Hydrophobic surface: 451.472  Hydrophilic surface: 156.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00808299
CHEMBRIDGE-ZINC04873245