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ASINEX-ZINC04373799

 MMsINC code: MMs00327918
Type: Neutral
Formula: C21H24FN5O
SMILES:   Fc1ccc(cc1)C1(O)CCN(CC1)Cc1nnnn1Cc1ccc(cc1)C
InChI:   InChI=1/C21H24FN5O/c1-16-2-4-17(5-3-16)14-27-20(23-24-25-27)15-26-12-10-21(28,11-13-26)18-6-8-19(22)9-7-18/h2-9,28H,10-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.455 g/mol  logS: -3.58728  SlogP: 3.49682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787163  Sterimol/B1: 2.4969  Sterimol/B2: 3.11777  Sterimol/B3: 4.87269
  Sterimol/B4: 6.84502  Sterimol/L: 19.5192 
 
 Surface and Volume Properties
  Accessible surface: 640.012  Positive charged surface: 360.308  Negative charged surface: 245.213  Volume: 363.75
  Hydrophobic surface: 561.158  Hydrophilic surface: 78.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00327919
ASINEX-ZINC04373799