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PEAKDALE-ZINC01497070

MMsINC code: MMs02610224

Type: Neutral
Formula: C22H19N5O
SMILES:   O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(Nc2ccncc2)c1)C
InChI:   InChI=1/C22H19N5O/c1-15-25-21(12-22(26-15)27-19-7-9-23-10-8-19)18-11-17(13-24-14-18)16-3-5-20(28-2)6-4-16/h3-14H,1-2H3,(H,23,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.428 g/mol  logS: -4.56727  SlogP: 4.66122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00872501  Sterimol/B1: 1.969  Sterimol/B2: 2.53268  Sterimol/B3: 3.08874
  Sterimol/B4: 8.26934  Sterimol/L: 20.7729 
 
 Surface and Volume Properties
  Accessible surface: 648.359  Positive charged surface: 444.739  Negative charged surface: 188.272  Volume: 359.875
  Hydrophobic surface: 555.797  Hydrophilic surface: 92.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.