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CHEMDIV-ZINC06721573

 MMsINC code: MMs01001203
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(C)c1cc(ccc1OC)-c1c2n(nc1C)C(=CC(=N2)C)c1ccc(OC)cc1
InChI:   InChI=1/C23H23N3O3/c1-14-12-19(16-6-9-18(27-3)10-7-16)26-23(24-14)22(15(2)25-26)17-8-11-20(28-4)21(13-17)29-5/h6-13H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -5.86821  SlogP: 4.69681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920267  Sterimol/B1: 2.0245  Sterimol/B2: 3.90092  Sterimol/B3: 4.78086
  Sterimol/B4: 9.40587  Sterimol/L: 20.157 
 
 Surface and Volume Properties
  Accessible surface: 699.94  Positive charged surface: 507.01  Negative charged surface: 192.93  Volume: 382.25
  Hydrophobic surface: 650.456  Hydrophilic surface: 49.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.