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ANALYTICONDISCOVERY-ZINC08295689

 MMsINC code: MMs00039198
Type: Neutral
Formula: C22H26ClN3O2
SMILES:   Clc1nccc(c1)C(=O)N1CC(CC)C(CC1)CC(=O)NCc1ccccc1
InChI:   InChI=1/C22H26ClN3O2/c1-2-17-15-26(22(28)19-8-10-24-20(23)12-19)11-9-18(17)13-21(27)25-14-16-6-4-3-5-7-16/h3-8,10,12,17-18H,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)=81.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.922 g/mol  logS: -4.38052  SlogP: 4.1962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653168  Sterimol/B1: 2.17771  Sterimol/B2: 3.52761  Sterimol/B3: 5.33191
  Sterimol/B4: 6.69592  Sterimol/L: 19.7805 
 
 Surface and Volume Properties
  Accessible surface: 666.331  Positive charged surface: 409.844  Negative charged surface: 256.487  Volume: 385.125
  Hydrophobic surface: 556.306  Hydrophilic surface: 110.025
 
 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.