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ANALYTICONDISCOVERY-ZINC05412846

 MMsINC code: MMs00036592
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1ccc(cc1)CNC(=O)CC1CCN(CC1CC)C(=O)c1cccnc1
InChI:   InChI=1/C22H26FN3O2/c1-2-17-15-26(22(28)19-4-3-10-24-14-19)11-9-18(17)12-21(27)25-13-16-5-7-20(23)8-6-16/h3-8,10,14,17-18H,2,9,11-13,15H2,1H3,(H,25,27)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.467 g/mol  logS: -3.62995  SlogP: 3.6819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596274  Sterimol/B1: 2.22363  Sterimol/B2: 3.37424  Sterimol/B3: 4.24725
  Sterimol/B4: 6.70972  Sterimol/L: 20.4971 
 
 Surface and Volume Properties
  Accessible surface: 646.31  Positive charged surface: 432.287  Negative charged surface: 214.022  Volume: 372.125
  Hydrophobic surface: 541.05  Hydrophilic surface: 105.26
 
 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.