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ASINEX-ZINC04980418

 MMsINC code: MMs00420974
Type: Neutral
Formula: C21H20N4O
SMILES:   OCCNC=1n2nc(cc2N=C(C=1)c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C21H20N4O/c1-15-7-9-17(10-8-15)19-14-21-23-18(16-5-3-2-4-6-16)13-20(22-11-12-26)25(21)24-19/h2-10,13-14,22,26H,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -5.4594  SlogP: 3.37322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00744163  Sterimol/B1: 2.51051  Sterimol/B2: 2.81197  Sterimol/B3: 5.45918
  Sterimol/B4: 8.10754  Sterimol/L: 18.4102 
 
 Surface and Volume Properties
  Accessible surface: 640.1  Positive charged surface: 381.443  Negative charged surface: 258.658  Volume: 342.625
  Hydrophobic surface: 543.352  Hydrophilic surface: 96.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.