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IBS-ZINC05478194

 MMsINC code: MMs01951628
Type: Neutral
Formula: C24H34FNO
SMILES:   Fc1ccc(cc1)CNCCC(CCC(C)C)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C24H34FNO/c1-18(2)5-8-22(21-9-13-24(14-10-21)27-19(3)4)15-16-26-17-20-6-11-23(25)12-7-20/h6-7,9-14,18-19,22,26H,5,8,15-17H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.54 g/mol  logS: -6.7324  SlogP: 6.579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659777  Sterimol/B1: 2.60468  Sterimol/B2: 3.43172  Sterimol/B3: 5.16269
  Sterimol/B4: 10.1416  Sterimol/L: 19.3969 
 
 Surface and Volume Properties
  Accessible surface: 728.175  Positive charged surface: 494.447  Negative charged surface: 233.728  Volume: 402.125
  Hydrophobic surface: 620.965  Hydrophilic surface: 107.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01951629
IBS-ZINC05478194