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CHEMDIV-ZINC06721569

 MMsINC code: MMs01001199
Type: Neutral
Formula: C22H21N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1c2n(nc1C)C(=CC(=N2)C)c1ccccc1
InChI:   InChI=1/C22H21N3O2/c1-14-12-18(16-8-6-5-7-9-16)25-22(23-14)21(15(2)24-25)17-10-11-19(26-3)20(13-17)27-4/h5-13H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -5.81783  SlogP: 4.68821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109592  Sterimol/B1: 2.12906  Sterimol/B2: 3.49389  Sterimol/B3: 4.99558
  Sterimol/B4: 9.17449  Sterimol/L: 18.2668 
 
 Surface and Volume Properties
  Accessible surface: 655.375  Positive charged surface: 447.836  Negative charged surface: 207.539  Volume: 356.125
  Hydrophobic surface: 617.037  Hydrophilic surface: 38.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.