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CHEMDIV-ZINC05043785

 MMsINC code: MMs00982867
Type: Neutral
Formula: C24H26FN3O2
SMILES:   Fc1ccccc1-c1oc(C)c(n1)CN1CCC(CC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C24H26FN3O2/c1-17-22(27-24(30-17)20-9-5-6-10-21(20)25)16-28-13-11-19(12-14-28)23(29)26-15-18-7-3-2-4-8-18/h2-10,19H,11-16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.489 g/mol  logS: -5.76714  SlogP: 4.85032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660665  Sterimol/B1: 2.52905  Sterimol/B2: 2.8653  Sterimol/B3: 5.1396
  Sterimol/B4: 9.71414  Sterimol/L: 17.9424 
 
 Surface and Volume Properties
  Accessible surface: 725.13  Positive charged surface: 465.61  Negative charged surface: 259.52  Volume: 398.375
  Hydrophobic surface: 658.696  Hydrophilic surface: 66.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00982868
CHEMDIV-ZINC05043785