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ASINEX-ZINC00928813

 MMsINC code: MMs00223713
Type: Neutral
Formula: C26H26FN5O4
SMILES:   Fc1ccc(cc1)C(=O)Nc1cc(OCC)c(NC(=O)CCn2nnc3c2cccc3)cc1OCC
InChI:   InChI=1/C26H26FN5O4/c1-3-35-23-16-21(29-26(34)17-9-11-18(27)12-10-17)24(36-4-2)15-20(23)28-25(33)13-14-32-22-8-6-5-7-19(22)30-31-32/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,28,33)(H,29,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.523 g/mol  logS: -5.94917  SlogP: 4.9153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256442  Sterimol/B1: 2.18355  Sterimol/B2: 3.0048  Sterimol/B3: 4.63531
  Sterimol/B4: 12.2248  Sterimol/L: 23.4162 
 
 Surface and Volume Properties
  Accessible surface: 824.627  Positive charged surface: 502.233  Negative charged surface: 322.394  Volume: 452.125
  Hydrophobic surface: 647.389  Hydrophilic surface: 177.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.