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ASINEX-ZINC04488249

 MMsINC code: MMs00341907
Type: Neutral
Formula: C18H18F2N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC2=C1C(=O)CC(C2)(C)C)C
InChI:   InChI=1/C18H18F2N4O/c1-9-21-17-22-13-7-18(2,3)8-14(25)15(13)16(24(17)23-9)10-4-11(19)6-12(20)5-10/h4-6,16H,7-8H2,1-3H3,(H,21,22,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.365 g/mol  logS: -4.83178  SlogP: 3.61832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169769  Sterimol/B1: 2.24379  Sterimol/B2: 3.43326  Sterimol/B3: 4.68647
  Sterimol/B4: 9.53839  Sterimol/L: 13.3685 
 
 Surface and Volume Properties
  Accessible surface: 550.494  Positive charged surface: 321.986  Negative charged surface: 228.508  Volume: 305.625
  Hydrophobic surface: 419.158  Hydrophilic surface: 131.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.