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ENAMINE-ZINC03184173

 MMsINC code: MMs01298789
Type: Neutral
Formula: C22H16N4O2
SMILES:   O1c2c(C3N(NC(=C3)c3cccnc3)C13c1c(NC3=O)cccc1)cccc2
InChI:   InChI=1/C22H16N4O2/c27-21-22(16-8-2-3-9-17(16)24-21)26-19(15-7-1-4-10-20(15)28-22)12-18(25-26)14-6-5-11-23-13-14/h1-13,19,25H,(H,24,27)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.396 g/mol  logS: -4.32066  SlogP: 3.5885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148244  Sterimol/B1: 2.5434  Sterimol/B2: 3.70945  Sterimol/B3: 4.73717
  Sterimol/B4: 11.5547  Sterimol/L: 14.0918 
 
 Surface and Volume Properties
  Accessible surface: 594.593  Positive charged surface: 354.147  Negative charged surface: 240.446  Volume: 341
  Hydrophobic surface: 493.909  Hydrophilic surface: 100.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.