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CHEMDIV-ZINC01913355

MMsINC code: MMs00869419

Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C(=O)c1ccc(Nc2nc(nc3c2cccc3)C(OCC)=O)cc1)CCC
InChI:   InChI=1/C21H21N3O4/c1-3-13-28-20(25)14-9-11-15(12-10-14)22-18-16-7-5-6-8-17(16)23-19(24-18)21(26)27-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -5.51747  SlogP: 4.1169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170856  Sterimol/B1: 2.73731  Sterimol/B2: 3.4999  Sterimol/B3: 6.73989
  Sterimol/B4: 7.38494  Sterimol/L: 19.409 
 
 Surface and Volume Properties
  Accessible surface: 689.448  Positive charged surface: 444.044  Negative charged surface: 240.564  Volume: 363.5
  Hydrophobic surface: 521.39  Hydrophilic surface: 168.058
 
 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.