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ASINEX-ZINC01355057

MMsINC code: MMs00243957

Type: Neutral
Formula: C26H26FN3O3
SMILES:   Fc1ccc(-n2c3cc(n(c3cc2)CC(=O)Nc2c(cccc2C)C)C(OC(C)C)=O)cc1
InChI:   InChI=1/C26H26FN3O3/c1-16(2)33-26(32)23-14-22-21(12-13-29(22)20-10-8-19(27)9-11-20)30(23)15-24(31)28-25-17(3)6-5-7-18(25)4/h5-14,16H,15H2,1-4H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.51 g/mol  logS: -5.5001  SlogP: 5.65824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114874  Sterimol/B1: 2.85115  Sterimol/B2: 5.83173  Sterimol/B3: 5.85337
  Sterimol/B4: 7.23562  Sterimol/L: 17.7714 
 
 Surface and Volume Properties
  Accessible surface: 718.259  Positive charged surface: 401.128  Negative charged surface: 317.131  Volume: 430.25
  Hydrophobic surface: 611.805  Hydrophilic surface: 106.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.