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ENAMINE-ZINC03356724

 MMsINC code: MMs01393172
Type: Neutral
Formula: C25H27FN3O3+
SMILES:   Fc1ccccc1C[NH+](CC(=O)Nc1ccccc1C(=O)Nc1ccc(OCC)cc1)C
InChI:   InChI=1/C25H26FN3O3/c1-3-32-20-14-12-19(13-15-20)27-25(31)21-9-5-7-11-23(21)28-24(30)17-29(2)16-18-8-4-6-10-22(18)26/h4-15H,3,16-17H2,1-2H3,(H,27,31)(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.507 g/mol  logS: -5.87093  SlogP: 3.3965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025255  Sterimol/B1: 2.311  Sterimol/B2: 3.60578  Sterimol/B3: 3.74826
  Sterimol/B4: 11.3223  Sterimol/L: 23.0641 
 
 Surface and Volume Properties
  Accessible surface: 777.805  Positive charged surface: 490.212  Negative charged surface: 287.593  Volume: 429.5
  Hydrophobic surface: 663.189  Hydrophilic surface: 114.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01393173
ENAMINE-ZINC03356724