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ANALYTICONDISCOVERY-ZINC05414598

 MMsINC code: MMs00036979
Type: Neutral
Formula: C22H23FN6O4
SMILES:   Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)c1nccnc1)C(=O)NC1CCCNC1=O
InChI:   InChI=1/C22H23FN6O4/c23-15-4-1-3-14(11-15)21(32)28-9-10-29(22(33)17-12-24-7-8-25-17)18(13-28)20(31)27-16-5-2-6-26-19(16)30/h1,3-4,7-8,11-12,16,18H,2,5-6,9-10,13H2,(H,26,30)(H,27,31)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.462 g/mol  logS: -2.23748  SlogP: -0.0227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968218  Sterimol/B1: 2.47916  Sterimol/B2: 2.52518  Sterimol/B3: 5.01839
  Sterimol/B4: 10.8662  Sterimol/L: 15.8683 
 
 Surface and Volume Properties
  Accessible surface: 698.701  Positive charged surface: 501.953  Negative charged surface: 196.748  Volume: 398.125
  Hydrophobic surface: 538.074  Hydrophilic surface: 160.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.