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ANALYTICONDISCOVERY-ZINC04260108

 MMsINC code: MMs00034244
Type: Neutral
Formula: C21H26FN3O3
SMILES:   Fc1cc(ccc1)C(=O)N1CC2N(CC1)C(=O)C(NC2=O)CC1CCCCC1
InChI:   InChI=1/C21H26FN3O3/c22-16-8-4-7-15(12-16)20(27)24-9-10-25-18(13-24)19(26)23-17(21(25)28)11-14-5-2-1-3-6-14/h4,7-8,12,14,17-18H,1-3,5-6,9-11,13H2,(H,23,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.455 g/mol  logS: -5.25987  SlogP: 1.9475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850885  Sterimol/B1: 2.44325  Sterimol/B2: 3.53777  Sterimol/B3: 4.69585
  Sterimol/B4: 7.50957  Sterimol/L: 16.3263 
 
 Surface and Volume Properties
  Accessible surface: 619.131  Positive charged surface: 408.003  Negative charged surface: 211.128  Volume: 358.875
  Hydrophobic surface: 495.378  Hydrophilic surface: 123.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.