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NCID-ZINC01573815

 MMsINC code: MMs02233158
Type: Neutral
Formula: C22H17N3O2
SMILES:   Oc1ccccc1\C=N\N1C(=Nc2c(cccc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C22H17N3O2/c1-15-10-12-16(13-11-15)21-24-19-8-4-3-7-18(19)22(27)25(21)23-14-17-6-2-5-9-20(17)26/h2-14,26H,1H3/b23-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -5.97247  SlogP: 4.26882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774896  Sterimol/B1: 2.46518  Sterimol/B2: 3.69588  Sterimol/B3: 3.85096
  Sterimol/B4: 10.0407  Sterimol/L: 15.9361 
 
 Surface and Volume Properties
  Accessible surface: 607.333  Positive charged surface: 352.134  Negative charged surface: 255.199  Volume: 341.5
  Hydrophobic surface: 528.825  Hydrophilic surface: 78.508
 
 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.