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IBS-ZINC05499537

 MMsINC code: MMs01953834
Type: Ionized
Formula: C25H28F2NO+
SMILES:   Fc1ccccc1C[NH2+]CCC(c1ccc(OC(C)C)cc1)c1ccc(F)cc1
InChI:   InChI=1/C25H27F2NO/c1-18(2)29-23-13-9-20(10-14-23)24(19-7-11-22(26)12-8-19)15-16-28-17-21-5-3-4-6-25(21)27/h3-14,18,24,28H,15-17H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.501 g/mol  logS: -6.06935  SlogP: 5.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725167  Sterimol/B1: 3.89482  Sterimol/B2: 4.23702  Sterimol/B3: 4.25758
  Sterimol/B4: 9.06815  Sterimol/L: 19.6594 
 
 Surface and Volume Properties
  Accessible surface: 735.841  Positive charged surface: 449.614  Negative charged surface: 286.228  Volume: 406
  Hydrophobic surface: 668.366  Hydrophilic surface: 67.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs01953833
IBS-ZINC05499537