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CHEMSTAR-ZINC04067137

 MMsINC code: MMs01096082
Type: Neutral
Formula: C22H19N3O2
SMILES:   O(CC)c1cccc(\C=N\c2ccc(cc2)-c2nc3n(c2)C=CC=C3)c1O
InChI:   InChI=1/C22H19N3O2/c1-2-27-20-7-5-6-17(22(20)26)14-23-18-11-9-16(10-12-18)19-15-25-13-4-3-8-21(25)24-19/h3-15,26H,2H2,1H3/b23-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -4.95128  SlogP: 4.9025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144927  Sterimol/B1: 2.26348  Sterimol/B2: 2.49338  Sterimol/B3: 3.46513
  Sterimol/B4: 6.98787  Sterimol/L: 22.1188 
 
 Surface and Volume Properties
  Accessible surface: 655.329  Positive charged surface: 403.812  Negative charged surface: 251.517  Volume: 351.625
  Hydrophobic surface: 549.011  Hydrophilic surface: 106.318
 
 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.