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ASINEX-ZINC00824751

 MMsINC code: MMs00182426
Type: Neutral
Formula: C20H16N4O
SMILES:   O=C(NN=C1c2c(-c3c1cccc3)cccc2)c1n[nH]c2c1CCC2
InChI:   InChI=1/C20H16N4O/c25-20(19-16-10-5-11-17(16)21-23-19)24-22-18-14-8-3-1-6-12(14)13-7-2-4-9-15(13)18/h1-4,6-9H,5,10-11H2,(H,21,23)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.375 g/mol  logS: -5.54828  SlogP: 3.06114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00888204  Sterimol/B1: 2.6086  Sterimol/B2: 3.11973  Sterimol/B3: 3.48004
  Sterimol/B4: 7.96665  Sterimol/L: 17.1236 
 
 Surface and Volume Properties
  Accessible surface: 578.357  Positive charged surface: 355.551  Negative charged surface: 212.432  Volume: 312.25
  Hydrophobic surface: 445.481  Hydrophilic surface: 132.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.