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ASINEX-ZINC00920842

 MMsINC code: MMs00220947
Type: Neutral
Formula: C29H33FN4O5
SMILES:   Fc1ccc(cc1)CN(C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1)C(=O)c1n
ccnc1
InChI:   InChI=1/C29H33FN4O5/c1-37-24-15-20(16-25(38-2)27(24)39-3)26(28(35)33-22-7-5-4-6-8-22)34(18-19-9-11-21(30)12-10-19)29(36)23-17-31-13-14-32-23/h9-17,22,26H,4-8,18H2,1-3H3,(H,33,35)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.604 g/mol  logS: -4.68729  SlogP: 4.836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.47321  Sterimol/B1: 3.50912  Sterimol/B2: 3.89037  Sterimol/B3: 8.86381
  Sterimol/B4: 10.9449  Sterimol/L: 16.1615 
 
 Surface and Volume Properties
  Accessible surface: 800.759  Positive charged surface: 616.401  Negative charged surface: 184.359  Volume: 500.375
  Hydrophobic surface: 725.909  Hydrophilic surface: 74.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.