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ASINEX-ZINC04908680

 MMsINC code: MMs00402622
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1ccccc1C(=O)NC1CCN(CC1)CC(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C22H26FN3O2/c1-15-11-16(2)13-18(12-15)24-21(27)14-26-9-7-17(8-10-26)25-22(28)19-5-3-4-6-20(19)23/h3-6,11-13,17H,7-10,14H2,1-2H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.467 g/mol  logS: -5.22053  SlogP: 3.27544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564255  Sterimol/B1: 2.74125  Sterimol/B2: 4.85193  Sterimol/B3: 5.21479
  Sterimol/B4: 5.27478  Sterimol/L: 21.1626 
 
 Surface and Volume Properties
  Accessible surface: 687.515  Positive charged surface: 452.529  Negative charged surface: 234.986  Volume: 375.375
  Hydrophobic surface: 616.203  Hydrophilic surface: 71.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00402623
ASINEX-ZINC04908680