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PUBCHEM-ZINC00239304

 MMsINC code: MMs02644161
Type: Neutral
Formula: C16H17Cl2N3
SMILES:   Clc1cc(ccc1Cl)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C16H17Cl2N3/c17-14-5-4-13(11-15(14)18)12-20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.239 g/mol  logS: -3.64862  SlogP: 3.977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956664  Sterimol/B1: 2.7415  Sterimol/B2: 3.44594  Sterimol/B3: 5.02071
  Sterimol/B4: 6.06471  Sterimol/L: 16.4363 
 
 Surface and Volume Properties
  Accessible surface: 547.437  Positive charged surface: 323.915  Negative charged surface: 223.522  Volume: 295.375
  Hydrophobic surface: 519.589  Hydrophilic surface: 27.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02644162
PUBCHEM-ZINC00239304