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NIH-ZINC04388520

 MMsINC code: MMs02535012
Type: Neutral
Formula: C26H32FN3O5
SMILES:   Fc1ccc(cc1)C(N(CC1OCCC1)C(=O)CNC(=O)c1occc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C26H32FN3O5/c27-19-12-10-18(11-13-19)24(26(33)29-20-6-2-1-3-7-20)30(17-21-8-4-14-34-21)23(31)16-28-25(32)22-9-5-15-35-22/h5,9-13,15,20-21,24H,1-4,6-8,14,16-17H2,(H,28,32)(H,29,33)/t21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.556 g/mol  logS: -5.75077  SlogP: 3.4418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136032  Sterimol/B1: 3.16262  Sterimol/B2: 5.67526  Sterimol/B3: 7.12018
  Sterimol/B4: 7.25176  Sterimol/L: 20.9247 
 
 Surface and Volume Properties
  Accessible surface: 780.262  Positive charged surface: 519.24  Negative charged surface: 261.022  Volume: 458.375
  Hydrophobic surface: 687.096  Hydrophilic surface: 93.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.