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ASINEX-ZINC04732949

 MMsINC code: MMs00367518
Type: Neutral
Formula: C21H18N4O
SMILES:   O=C1n2nc(nc2NC2=C1CCC2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H18N4O/c26-20-16-12-7-13-17(16)22-21-23-19(24-25(20)21)18(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,18H,7,12-13H2,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.402 g/mol  logS: -4.78436  SlogP: 3.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137483  Sterimol/B1: 2.35271  Sterimol/B2: 3.29812  Sterimol/B3: 4.6182
  Sterimol/B4: 9.35329  Sterimol/L: 14.7192 
 
 Surface and Volume Properties
  Accessible surface: 602.368  Positive charged surface: 355.286  Negative charged surface: 247.081  Volume: 328.125
  Hydrophobic surface: 494.769  Hydrophilic surface: 107.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.