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PUBCHEM-ZINC00241946

 MMsINC code: MMs02644851
Type: Neutral
Formula: C17H18Cl2N2
SMILES:   Clc1ccccc1CN1CCN(CC1)c1cc(Cl)ccc1
InChI:   InChI=1/C17H18Cl2N2/c18-15-5-3-6-16(12-15)21-10-8-20(9-11-21)13-14-4-1-2-7-17(14)19/h1-7,12H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.251 g/mol  logS: -4.5955  SlogP: 4.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103414  Sterimol/B1: 2.7411  Sterimol/B2: 3.64712  Sterimol/B3: 4.23393
  Sterimol/B4: 5.71622  Sterimol/L: 15.5091 
 
 Surface and Volume Properties
  Accessible surface: 542.879  Positive charged surface: 294.207  Negative charged surface: 248.672  Volume: 299.75
  Hydrophobic surface: 522.629  Hydrophilic surface: 20.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02644852
PUBCHEM-ZINC00241946