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ASINEX-ZINC00846099

 MMsINC code: MMs00190112
Type: Neutral
Formula: C23H22N4O2
SMILES:   O(CC(=O)Nc1cc2nn(nc2cc1)-c1ccc(cc1)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H22N4O2/c1-15-4-8-19(9-5-15)27-25-21-11-7-18(13-22(21)26-27)24-23(28)14-29-20-10-6-16(2)17(3)12-20/h4-13H,14H2,1-3H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -6.3431  SlogP: 4.36326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100456  Sterimol/B1: 2.59657  Sterimol/B2: 3.62152  Sterimol/B3: 3.65704
  Sterimol/B4: 4.60437  Sterimol/L: 24.1277 
 
 Surface and Volume Properties
  Accessible surface: 706.366  Positive charged surface: 409.039  Negative charged surface: 297.327  Volume: 378.125
  Hydrophobic surface: 605.062  Hydrophilic surface: 101.304
 
 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.