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ASINEX-ZINC04849914

 MMsINC code: MMs00380688
Type: Neutral
Formula: C22H25FN6O2
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)C(=O)c1occc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C22H25FN6O2/c23-17-9-7-16(8-10-17)20(21-24-25-26-29(21)18-4-1-2-5-18)27-11-13-28(14-12-27)22(30)19-6-3-15-31-19/h3,6-10,15,18,20H,1-2,4-5,11-14H2/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.48 g/mol  logS: -3.68643  SlogP: 3.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964301  Sterimol/B1: 3.09158  Sterimol/B2: 4.22153  Sterimol/B3: 4.96609
  Sterimol/B4: 9.412  Sterimol/L: 16.3669 
 
 Surface and Volume Properties
  Accessible surface: 667.347  Positive charged surface: 397.048  Negative charged surface: 237.444  Volume: 392.625
  Hydrophobic surface: 608.663  Hydrophilic surface: 58.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00380689
ASINEX-ZINC04849914