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CHEMDIV-ZINC04900849

 MMsINC code: MMs00962046
Type: Neutral
Formula: C22H19N3O3
SMILES:   O1CCOc2c1cc(NC1N(C(=O)c3c1cccc3)c1nccc(c1)C)cc2
InChI:   InChI=1/C22H19N3O3/c1-14-8-9-23-20(12-14)25-21(16-4-2-3-5-17(16)22(25)26)24-15-6-7-18-19(13-15)28-11-10-27-18/h2-9,12-13,21,24H,10-11H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -4.61945  SlogP: 4.02782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776119  Sterimol/B1: 2.35883  Sterimol/B2: 3.23396  Sterimol/B3: 4.33113
  Sterimol/B4: 11.9094  Sterimol/L: 15.8334 
 
 Surface and Volume Properties
  Accessible surface: 619.224  Positive charged surface: 410.374  Negative charged surface: 208.85  Volume: 353.25
  Hydrophobic surface: 536.836  Hydrophilic surface: 82.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.