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PUBCHEM-ZINC00577449

MMsINC code: MMs02708700

Type: Neutral
Formula: C22H19N3O
SMILES:   O(C)c1ccc(cc1)\C=N\c1cc2ncn(c2cc1)Cc1ccccc1
InChI:   InChI=1/C22H19N3O/c1-26-20-10-7-17(8-11-20)14-23-19-9-12-22-21(13-19)24-16-25(22)15-18-5-3-2-4-6-18/h2-14,16H,15H2,1H3/b23-14+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.414 g/mol  logS: -5.44161  SlogP: 5.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301644  Sterimol/B1: 3.243  Sterimol/B2: 3.84439  Sterimol/B3: 4.52789
  Sterimol/B4: 5.18529  Sterimol/L: 20.1292 
 
 Surface and Volume Properties
  Accessible surface: 630.396  Positive charged surface: 403.878  Negative charged surface: 226.518  Volume: 345.375
  Hydrophobic surface: 565.319  Hydrophilic surface: 65.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.