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NIH-ZINC04083256

 MMsINC code: MMs02530544
Type: Neutral
Formula: C25H31FN4O5
SMILES:   Fc1ccc(cc1)C(N(CC1OCCC1)C(=O)CCC(=O)Nc1ncccc1)C(=O)NCCOC
InChI:   InChI=1/C25H31FN4O5/c1-34-16-14-28-25(33)24(18-7-9-19(26)10-8-18)30(17-20-5-4-15-35-20)23(32)12-11-22(31)29-21-6-2-3-13-27-21/h2-3,6-10,13,20,24H,4-5,11-12,14-17H2,1H3,(H,28,33)(H,27,29,31)/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.544 g/mol  logS: -3.54362  SlogP: 2.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11922  Sterimol/B1: 2.50649  Sterimol/B2: 5.32237  Sterimol/B3: 6.78366
  Sterimol/B4: 7.83301  Sterimol/L: 21.8743 
 
 Surface and Volume Properties
  Accessible surface: 804.205  Positive charged surface: 594.637  Negative charged surface: 209.567  Volume: 455.75
  Hydrophobic surface: 701.752  Hydrophilic surface: 102.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.