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PUBCHEM-ZINC00238302

 MMsINC code: MMs02643866
Type: Neutral
Formula: C17H18Cl2N2
SMILES:   Clc1cc(ccc1Cl)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C17H18Cl2N2/c18-16-7-6-14(12-17(16)19)13-20-8-10-21(11-9-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.541 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: 0.0948407  Sterimol/B1: 3.44165  Sterimol/B2: 4.26304  Sterimol/B3: 4.26445
  Sterimol/B4: 5.20917  Sterimol/L: 16.4908 
 
 Surface and Volume Properties
  Accessible surface: 552.562  Positive charged surface: 298.29  Negative charged surface: 254.272  Volume: 300.25
  Hydrophobic surface: 532.691  Hydrophilic surface: 19.871
 
 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


MMs02643867
PUBCHEM-ZINC00238302