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ASINEX-ZINC00795461

 MMsINC code: MMs00167213
Type: Neutral
Formula: C23H18N4O2
SMILES:   Oc1ccc(cc1)C1NC(=O)NC2=Nc3c(NC(=C12)c1ccccc1)cccc3
InChI:   InChI=1/C23H18N4O2/c28-16-12-10-15(11-13-16)21-19-20(14-6-2-1-3-7-14)24-17-8-4-5-9-18(17)25-22(19)27-23(29)26-21/h1-13,21,24,28H,(H2,25,26,27,29)/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -5.75922  SlogP: 4.4086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211329  Sterimol/B1: 2.33623  Sterimol/B2: 3.4197  Sterimol/B3: 6.34148
  Sterimol/B4: 8.89776  Sterimol/L: 14.5567 
 
 Surface and Volume Properties
  Accessible surface: 575.962  Positive charged surface: 353.678  Negative charged surface: 222.284  Volume: 349.75
  Hydrophobic surface: 400.706  Hydrophilic surface: 175.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.