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MAYBRIDGE-ZINC00170479

 MMsINC code: MMs02145887
Type: Neutral
Formula: C16H17Cl2N3O
SMILES:   Clc1cc(NC(=O)N2CCC(n3cccc3)CC2)cc(Cl)c1
InChI:   InChI=1/C16H17Cl2N3O/c17-12-9-13(18)11-14(10-12)19-16(22)21-7-3-15(4-8-21)20-5-1-2-6-20/h1-2,5-6,9-11,15H,3-4,7-8H2,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.238 g/mol  logS: -3.47473  SlogP: 4.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867101  Sterimol/B1: 2.25891  Sterimol/B2: 4.1917  Sterimol/B3: 4.94954
  Sterimol/B4: 5.88091  Sterimol/L: 17.5853 
 
 Surface and Volume Properties
  Accessible surface: 564.962  Positive charged surface: 284.665  Negative charged surface: 280.297  Volume: 304.5
  Hydrophobic surface: 502.983  Hydrophilic surface: 61.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.